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2025
M.-Y. Sung, T.-J. Jang, S.-Y. Song et al. Ultrastrong and ductile CoNiMoAl medium-entropy alloys enabled by L1₂ nanoprecipitate-induced multiple deformation mechanisms. Journal of Materials Science & Technology, 225, 72-86, (2025)
A. Vesti, D. Music, T. Hammerschmidt et al. First-principles study of dynamic instability and phase transformation in the WRe and WOs sigma phase. Physical Review Materials, 9, 063602, (2025)
H. Salama, S. Ramprakash, I. Steinbach. Full spectrum of grain boundary energy landscape in phase-field simulation of polygrain structures. Modelling and Simulation in Materials Science and Engineering, 33, 045006, (2025)
T. Hickel, S. Divinski, S. Starikov et al. Magnetism in iron alloys: methodological advances for thermodynamics, defects, and kinetics. International Journal of Materials Research, 116, 474, (2025)
D. Isidorio, J. Payão Filho, M. Uddagiri et al. Super duplex stainless steel fabricated by arc-based directed energy deposition: Microstructure evolution and phase field solidification simulation. Materials & Design, 254, 114027, (2025)
G. Mohan Muralikrishna, N. Esakkiraja, J. Kundin et al. The impact of non-equilibrium vacancies on mobilities and Kirkendall porosity formation in diffusion couples: Experiments and theory for the Cu–Fe–Ni system as a case study. Acta Materialia, 292, 121035, (2025)
J. Schmidt, S. Kalidindi, A. Hartmaier. A texture-dependent yield criterion based on support vector classification. International Journal of Plasticity, 188, 104311, (2025)
R. Shoghi, A. Hartmaier. A workflow-centric approach to generating FAIR data objects for computationally generated microstructure-sensitive mechanical data. Advanced Engineering Materials, 27, 2401876, (2025)
S. Teng, A. Dimou, B. Udofia et al. Control of ferroelectric domain wall dynamics by point defects: Insights from ab initio based simulations. Journal of Applied Physics, 137, 154103, (2025)
M. Rinaldi, A. Bochkarev, Y. Lysogorskiy et al. Charge-constrained atomic cluster expansion. Physical Review Materials, 9, 033802, (2025)
B. Bienvenu, M. Todorova, J. Neugebauer et al. Development of an atomic cluster expansion potential for iron and its oxides. npj Computational Materials, 11, 81, (2025)
B. Udofia, T. Jogi, M. Stricker. Dislocation cartography: Representations and unsupervised classification of dislocation networks with unique fingerprints. APL Machine Learning, 3, 016103, (2025)
M. He, F. Gao, Y. Guan et al. Elastic-plastic properties calibration for cemented carbide binder phases with different Ni contents. Materials Today Communications, 44, 111896, (2025)
L. A. Ávila Calderón, Y. Shakeel, A. Gedsun et al. Management of reference data in materials science and engineering exemplified for creep data of a single-crystalline Ni-based superalloy. Acta Materialia, 286, 120735, (2025)
S. Teng, C. Anabaraonye, A. Grünebohm. BaTiO₃–SrTiO₃ composites: a microscopic study on paraelectric cubic inclusions. Phase Transitions, 98, 45-54, (2025)
K. Nourani Niaki, M. Uddagiri, D. Isidorio et al. Phase field simulation of Al-Fe-Mn-Si quaternary eutectic solidification. Metals, 15, 135, (2025)
F. F Morgado, L. Stephenson, S. Bhatt et al. Stacking fault segregation imaging with analytical field ion microscopy. Microscopy and Microanalysis, 31, ozae105, (2025)
H. Salama, O. Shchyglo, I. Steinbach. The interplay between the martensitic transformation rate and the rate of plastic relaxation during martensitic transformation in low-carbon steel, a phase-field study. npj Computational Materials, 11, 15, (2025)
S. Bekemeier, C. Caldeira Rêgo, H. Mai et al. Advancing digital transformation in material science: the role of workflows within the MaterialDigital initiative. Advanced Engineering Materials, 1, 2402149, (2025)
C. Dösinger, T. Hammerschmidt, O. Peil et al. Descriptors based on the density of states for efficient machine learning of grain-boundary segregation energies. Computational Materials Science, 247, 113493, (2025)
S. Starikov. Dislocation mobility function as a key to understanding plasticity of refractory metals and alloys. Computational Materials Science, 246, 113411, (2025)
T. da Silva, T. Cavignac, T. Cerqueira et al. Machine-learning accelerated prediction of two-dimensional conventional superconductors. Materials Horizons, -, -, (2025)
X. Yang, J. Zhao, A. Hartmaier et al. Symmetry breaking in spoke double-ring structures formed by buckling-guided 3D assembly. Theoretical and Applied Mechanics Letters, 15, 100566, (2025)
L. L. Wei, C. H. Xia, Y. G. Wang et al. Unraveling the microstructure evolution and element diffusion behavior of gradient nanostructured heat-resistant stainless steel during high-temperature oxidation. High Temperature Corrosion of Materials, 102, 24, (2025)
2024
A. Riyahi khorasgani, I. Steinbach, B. Camin et al. A phase-field study to explore the nature of the morphological instability of Kirkendall voids in complex alloys. Scientific Reports, 14, 30489, (2024)
A. Aouina, P. Borlido, M. Marques et al. Assessing exchange-correlation functionals for accurate densities of solids. Journal of Chemical Theory and Computation, 20, 10852–10860, (2024)
S. Ghosh, K. Ueltzen, J. George et al. Chemical ordering and magnetism in face-centered cubic CrCoNi alloy. npj Computational Materials, 10, 284, (2024)
A. Riyahi khorasgani, M. Younan, I. Steinbach et al. Phase-field modeling of kinetics of diffusive phase transformation in compositionally-graded Ni-based superalloys. Journal of Phase Equilibria and Diffusion, 45, 1055–1067, (2024)
A. Loew, H. Wang, T. Cerqueira et al. Training machine learning interatomic potentials for accurate phonon properties. Machine Learning: Science and Technology, 5, 045019, (2024)
L.-F. Zhu, F. Körmann, Q. Chen et al. Accelerating ab initio melting property calculations with machine learning: application to the high entropy alloy TaVCrW. npj Computational Materials, 10, 274, (2024)
X. Chen, X. Zheng, M. Pan et al. Effect of precipitation-free zone on fatigue properties in Al-7.02Mg-1.98Zn alloys: Crystal plasticity finite element analysis. Materials, 17, 5623, (2024)
S. Menon, Y. Lysogorskiy, A. Knoll et al. From electrons to phase diagrams with machine learning potentials using pyiron based automated workflows. npj Computational Materials, 10, 261, (2024)
J. Schmidt, T. Cerqueira, A. Romero et al. Improving machine-learning models in materials science through large datasets. Materials Today Physics, 48, 101560, (2024)
E. Ibrahim, Y. Lysogorskiy, R. Drautz. Efficient parametrization of transferable atomic cluster expansion for water. Journal of Chemical Theory and Computation, 20, 11049−11057, (2024)
S. V. Sevlikar, G. M. Muralikrishna, D. Gaertner et al. Grain boundary diffusion and segregation of Cr in Ni S11(113)[110] bicrystals: Decoding the role of grain boundary defects. Acta Materialia, 278, 120229, (2024)
T. Cerqueira, Y. Fang, I. Errea et al. Searching materials space for hydride superconductors at ambient pressure. Advanced Functional Materials, 34, 2404043, (2024)
D. Nerella, M. Ali, H. Salama et al. Automated workflow for phase‐field simulations: Unveiling the impact of heat‐treatment parameters on bainitic microstructure in steel. Advanced Engineering Materials, 27, 2400905, (2024)
A. Egorov, A. Kraych, M. Mrovec et al. Core structure of dislocations in ordered ferromagnetic FeCo. Physical Review Materials, 8, 093604, (2024)
O. Sen, R. Janisch. Crack configuration influence on fracture behavior and stress shielding: insights from molecular dynamics simulations. Modelling and Simulation in Materials Science and Engineering, 32, 065033, (2024)
L. Hsu, F. Wendler, A. Grünebohm. Electric field direction dependence of the electrocaloric effect in BaTiO₃. Physical Review Materials, 8, 094408, (2024)
M. Uddagiri, M. Tegeler, I. Steinbach. Interface stabilization and propagation in phase field models of solidification: resolving the issue of large driving forces. Modelling and Simulation in Materials Science and Engineering, 32, 065034, (2024)
V. Mohles, Y. Jiang, I. Steinbach et al. Microstructure based model for creep of single crystal superalloys in the high temperature and low stress creep regime. Materials Science and Engineering: A, 909, 146780, (2024)
W. Luo, C. Gasper, S. Zhang et al. Non-basal plasticity in the μ-phase at room temperature. Acta Materialia, 277, 120202, (2024)
M. Evans, J. Bergsma, A. Merkys et al. Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange. Digital Discovery, 3, 1509–1533, (2024)
A. Chauniyal, P. Thome, M. Stricker. Employing constrained nonnegative matrix factorization for microstructure segmentation. Microscopy and Microanalysis, 30, 712–723, (2024)
H. Wang, T. Rauch, A. Tellez-Mora et al. Exploring flat-band properties in two-dimensional M3QX7 compounds. Physical Chemistry Chemical Physics, 26, 21558–21567, (2024)
H. Sajjad, T. Chudoba, A. Hartmaier et al. Inverse method to determine parameters for time-dependent and cyclic plastic material behavior from instrumented indentation tests. Materials, 17, 3938, (2024)
R. Shoghi, L. Morand, D. Helm et al. Optimizing machine learning yield functions using query-by-committee for support vector classification with a dynamic stopping criterion. Computational Mechanics, 74, 447–466, (2024)
A. Azócar Guzmán, R. Janisch. Effects of mechanical stress, chemical potential, and coverage on hydrogen solubility during hydrogen-enhanced decohesion of ferritic steel grain boundaries: A first-principles study. Physical Review Materials, 8, 073601, (2024)
A. Mjalled, R. Namdar, L. Reineking et al. Flow field prediction in bed configurations: A parametric spatio-temporal convolutional autoencoder approach. Numerical Heat Transfer, Part B: Fundamentals, 1-24, (2024)
A. Nammalvar Raja Rajan, M. Krochmal, T. Wegener et al. Micro-macro modeling of tensile behavior of a friction stir welded hybrid joint of AlSi10Mg parts produced by powder bed fusion and casting. Welding in the World, 68, 1693-1705, (2024)
M. Pan, X. Chen, M. He et al. Optimizing fatigue performance in gradient structural steels by manipulating the grain size gradient rate. Materials, 17, 3210, (2024)
R. Shoghi, A. Hartmaier. A machine learning constitutive model for plasticity and strain hardening of polycrystalline metals based on data from micromechanical simulations. Machine Learning: Science and Technology, 5, 025008, (2024)
J. dos Santos, S. Griesemer, N. Dupin et al. Applying the effective bond energy formalism (EBEF) to describe the sigma (σ) phase in the Co-Cr-Ni-Re system. Journal of Phase Equilibria and Diffusion, 45, 330-357, (2024)
S. Hamdani, S. Abdeslam, A. Hartmaier et al. Atomistic simulation of the influence of semi-coherent interfaces in the V/Fe bilayer system on plastic deformation during nanoindentation. Modelling and Simulation in Materials Science and Engineering, 32, 045012, (2024)
M. Seifert, T. Rauch, M. Marques et al. Computational prediction and characterization of CuI-based ternary p-type transparent conductors. Journal of Materials Chemistry C, 12, 8320–8333, (2024)
Y. Shen, H. Dumlu, F. Varnik et al. Diffusion of small-size aliphatic alcohols and the chemical actuation of shape memory polyurethane. Smart Materials and Structures, 33, 075021, (2024)
W. Peeters, V. van Lange, A. Belabbes et al. Direct bandgap quantum wells in hexagonal Silicon Germanium. Nature Communications, 15, 5252, (2024)
A. Bochkarev, Y. Lysogorskiy, R. Drautz. Graph atomic cluster expansion for semilocal interactions beyond equivariant message passing. Physical Review X, 14, 021036, (2024)
I. Steinbach, M. Uddagiri, H. Salama et al. Highly complex materials processes as understood by phase-field simulations: Additive manufacturing, bainitic transformation in steel and high-temperature creep of superalloys. MRS Bulletin, 49, 583–593, (2024)
J. Kundin, A. Riyahi khorasgani, R. Schiedung et al. Modeling vacancy-induced porosity in compositionally-graded complex alloys. Acta Materialia, 271, 119905, (2024)
Y. Cheng, G. Wang, Z. Qiu et al. Multi-physics simulation of non-equilibrium solidification in Ti-Nb alloy during selective laser melting. Acta Materialia, 272, 119923, (2024)
J. Jacobs, H. Wang, M. Marques et al. Ruddlesden–Popper oxyfluorides La2Ni1–xCuxO3F2 (0 ≤ x ≤ 1): Impact of the Ni/Cu ratio on the thermal stability and magnetic properties. Inorganic Chemistry, 63, 11317-11324, (2024)
M. Stricker, D. Weygand. A model for physical dislocation transmission through grain boundaries and its implementation in a discrete dislocation dynamics tool. Journal of Materials Science: Materials Theory, 8, 12, (2024)
L. Zhang, M. Stricker. MatNexus: A comprehensive text mining and analysis suite for materials discovery. SoftwareX, 26, 101654, (2024)
H. Salama, M. Ali, O. Shchyglo et al. Phase-field simulation framework for modeling martensite and bainite formation in steel. Computational Materials Science, 241, 113033, (2024)
M. Seifert, T. Rauch, M. Marques et al. Computational prediction and characterization of CuI-based ternary p-type transparent conductors. Journal of Materials Chemistry C, 12, 8320–8333, (2024)
S. Starikov, P. Grigorev, R. Drautz et al. Large-scale atomistic simulation of diffusion in refractory metals and alloys. Physical Review Materials, 8, 043603, (2024)
J. Jacobs, H. Wang, M. Marques et al. Ruddlesden–Popper oxyfluorides La2Ni1–xCuxO3F2 (0 ≤ x ≤ 1): Impact of the Ni/Cu ratio on the structure. Inorganic Chemistry, 63, 6075–6081, (2024)
S. Kunzmann, T. Hammerschmidt, G. Schierning et al. Ab initio study of transition paths between (meta)stable phases of Nb and Ta-substituted Nb. Physical Review Materials, 8, 033603, (2024)
S. Li, L. Shi, J. Chen et al. Effect of hierarchical martensitic microstructures on the ductile-brittle transition behavior of friction stir welded reduced activation ferritic/martensitic steel. Materials Science and Engineering: A, 896, 146324, (2024)
O. Shchyglo, M. Ali, H. Salama. Efficient finite strain elasticity solver for phase-field simulations. npj Computational Materials, 10, 52, (2024)
C. Dethloff, K. Thieme, S. Selle et al. Ni‐alloyed copper iodide thin films: microstructural features and functional performance. physica status solidi (b), 261, 2300492, (2024)
Y. Liang, G. Díaz Leines, R. Drautz et al. Structural transformations driven by local disorder at interfaces. Physical Review Materials, 8, 033402, (2024)
J. Schmidt, A. Hartmaier. A texture-dependent yield criterion. 11th GAMM AG Data Workshop TU Dresden February 06/07, 2024, 18, (2024)
R. Khachaturyan, Y. Yang, S. Teng et al. Microscopic insights on field induced switching and domain wall motion in orthorhombic ferroelectrics. Physical Review Materials, 8, 024403, (2024)
H. Jafarzadeh, O. Shchyglo, I. Steinbach. Multi-phase-field approach to fracture demonstrating the role of solid-solid interface energy on crack propagation. International Journal of Fracture, 245, 75-87, (2024)
R. Namdar, M. Khodsiani, H. Safari et al. Numerical study of convective heat transfer in static arrangements of particles with arbitrary shapes: A monolithic hybrid lattice Boltzmann-finite difference-phase field solver. Particuology, 85, 186-197, (2024)
A. Sanna, T. Cerqueira, Y. Fang et al. Prediction of ambient pressure conventional superconductivity above 80 K in hydride compounds. npj Computational Materials, 10, 44, (2024)
M. Khodsiani, R. Namdar, F. Varnik et al. Spatially resolved investigation of flame particle interaction in a two dimensional model packed bed. Particuology, 85, 167-185, (2024)
S. Starikov, P. Grigorev, P. A.T. Olsson. Angular-dependent interatomic potential for large-scale atomistic simulation of W-Mo-Nb ternary alloys. Computational Materials Science, 233, 112734, (2024)
I. Steinbach. Concept of introverted space: is multidimensional, extroverted space an illusion?. Zeitschrift für Naturforschung A, 79, 207-214, (2024)
B. Bian, S. Taheriniya, G. Muralikrishna et al. Coupling of alloy chemistry, diffusion and structure by grain boundary engineering in Ni–Cr–Fe. Acta Materialia, 264, 119602, (2024)
J. Selisko, M. Amsler, T. Hammerschmidt et al. Extending the variational quantum eigensolver to finite temperatures. Quantum Science and Technology, 9, 015026, (2024)
M. Rinaldi, M. Mrovec, A. Bochkarev et al. Non-collinear magnetic atomic cluster expansion for iron. npj Computational Materials, 10, 12, (2024)
A. Subramanyam, J. Jenke, A. Ladines et al. Parametrization protocol and refinement strategies for accurate and transferable analytic bond-order potentials: Application to Re. Physical Review Materials, 8, 013803, (2024)
K. Gao, W. Cui, J. Shi et al. Prediction of high-Tc superconductivity in ternary actinium beryllium hydrides at low pressure. Physical Review B, 109, 014501, (2024)
T. Cerqueira, A. Sanna, M. Marques. Sampling the materials space for conventional superconducting compounds. Advanced Materials, 36, 2307085, (2024)
A. Bezold, J. Vollhüter, N. Karpstein et al. Segregation-induced strength anomalies in complex single-crystalline superalloys. Communications Materials, 5, 8, (2024)
2023
A. Riyahi khorasgani, J. Kundin, S. Divinski et al. Carbon effect on thermo-kinetics of Co-Cr-Fe-Mn-Ni high entropy alloys: A computational study validated by interdiffusion experiments. Acta Materialia, 261, 119358, (2023)
R. Hildebrandt, M. Seifert, J. George et al. Determination of acoustic phonon anharmonicities via second-order Raman scattering in CuI. New Journal of Physics, 25, 123022, (2023)
S. Starikov, A. Abbass, R. Drautz et al. Disordering complexion transition of grain boundaries in bcc metals: Insights from atomistic simulations. Acta Materialia, 261, 119399, (2023)
E. Ibrahim, Y. Lysogorskiy, M. Mrovec et al. Atomic cluster expansion for a general-purpose interatomic potential of magnesium. Physical Review Materials, 7, 113801, (2023)
S. Starikov, V. Jamebozorgi, D. Smirnova et al. Atomistic simulations of pipe diffusion in bcc transition metals. Acta Materialia, 260, 119294, (2023)
M. Uddagiri, P. Antala, O. Shchyglo et al. Dendrite operating state in directional solidification of AlCu binary system: numerical benchmark test with the OpenPhase software. Physica Scripta, 98, 115014, (2023)
L. Huo, R. Schiedung, H. Li et al. Multi-phase field modeling and simulation of magnetically driven grain boundary migration in SmCo polycrystals. Journal of Physics D: Applied Physics, 56, 465003, (2023)
A. N. Ladines, R. Drautz, T. Hammerschmidt. Off-stoichiometric softening and polytypic transformations in the plastic deformation of the C14 Fe₂Nb Laves phase. Acta Materialia, 260, 119326, (2023)
H. Falk, S. Eckner, M. Seifert et al. Peculiar bond length dependence in (Ag, Cu)GaSe2 alloys and its impact on the bandgap bowing. APL Materials, 11, 111105, (2023)
H. Wang, A. Huran, M. Marques et al. Two-dimensional noble metal chalcogenides in the frustrated snub-square lattice. The Journal of Physical Chemistry Letters, 14, 9969-9977, (2023)
D. Smirnova, S. Starikov. Atomistic study of hydrogen diffusion in presence of defects in bcc and fcc iron. Computational Materials Science, 230, 112433, (2023)
M. Uddagiri, O. Shchyglo, I. Steinbach et al. Solidification of the Ni-based superalloy CMSX-4 simulated with full complexity in 3-dimensions. Progress in Additive Manufacturing, 8, 1, (2023)
A. Demirci, D. Steinberger, M. Stricker et al. Statistical analysis of discrete dislocation dynamics simulations: initial structures, cross-slip and microstructure evolution. Modelling and Simulation in Materials Science and Engineering, 31, 075003, (2023)
J. Schmidt, A. Hartmaier. A new texture descriptor for data-driven constitutive modeling of anisotropic plasticity. Journal of Materials Science, 58, 14029–14050, (2023)
J. Reislöhner, X. Chen, D. Kim et al. Dynamical Franz-Keldysh effect in diamond in the deep ultraviolet probed by transient absorption and dispersion spectroscopy using a miniature beamline. Physical Review Letters, 131, 136902, (2023)
M. Scheidgen, S. Brückner, S. Brockhauser et al. FAIR research data with NOMAD: FAIRmat’s distributed, schema-based research-data infrastructure to harmonize RDM in materials science. Proceedings of the Conference on Research Data Infrastructure, 1, 1-6, (2023)
A. Mansour, L. Rotheray, K. Helbig et al. FAIRmat guide to writing data management plans: a practical guide for the condensed-matter physics and materials-science communities. Proceedings of the Conference on Research Data Infrastructure, 1, 1-4, (2023)
S. Lehtola, M. Marques. Reproducibility of density functional approximations: How new functionals should be reported. The Journal of Chemical Physics, 159, 114116, (2023)
T. Schmalofski, M. Kroll, H. Dette et al. Towards active learning: A stopping criterion for the sequential sampling of grain boundary degrees of freedom. Materialia, 31, 101865, (2023)
Y. Liang, M. Mrovec, Y. Lysogorskiy et al. Atomic cluster expansion for Pt-Rh catalysts: From ab initio to the simulation of nanoclusters in few steps. Journal of Materials Research, 01, 11, (2023)
M. Qamar, M. Mrovec, Y. Lysogorskiy et al. Atomic cluster expansion for quantum-accurate large-scale simulations of carbon. Journal of Chemical Theory and Computation, 19, 5151–5167, (2023)
M. Moaddeli, M. Kanani, A. Grünebohm. Electronic and structural properties of mixed-cation hybrid perovskites studied using an efficient spin-orbit included DFT-1/2 approach. Physical Chemistry Chemical Physics, 25, 25511-25525, (2023)
L. Duc Pham, P. Sattler, M. Marques et al. Homogeneous electron liquid in arbitrary dimensions beyond the random phase approximation. New Journal of Physics, 25, 083040, (2023)
T. Neeraj, C. Velten, G. Janiga et al. Modeling gas flows in packed beds with the Lattice Boltzmann method: Validation against experiments. Flow, Turbulence and Combustion, 111, 463-491, (2023)
N. Hoffmann, T. Cerqueira, P. Borlido et al. Searching for ductile superconducting Heusler X2YZ compounds. npj Computational Materials, 9, 138, (2023)
Y. Schneider, V. Guski, A. Sahin et al. Investigation of auxetic structural deformation behavior of PBAT polymers using process and finite element simulation. Polymers, 15, 3142, (2023)
A. Grünebohm, A. Hütten, A. E. Böhmer et al. A unifying perspective of common motifs that occur across disparate classes of materials harboring displacive phase transitions. Advanced Energy Materials, 13, 2300754, (2023)
J. Schmidt, N. Hoffmann, H.-C. Weng et al. Machine-learning-assisted determination of the global zero-temperature phase diagram of materials. Advanced Materials, 35, 2210788, (2023)
M. Zheng, C. Zhao, X. Yan et al. Metal particle composite hardening in Ba_0.85C_a0.15Ti_0.90Zr_0.10O₃ piezoceramics. Advanced Functional Materials, 33, 2301356, (2023)
A. Nammalvar Raja Rajan, M. Krochmal, M. Shahmardani et al. Micromechanical modeling of the low-cycle fatigue behavior of additively manufactured AlSi₁₀Mg. Materials Science and Engineering: A, 2023, 145232, (2023)
M. Azadi Tinat, M. Uddagiri, I. Steinbach et al. Numerical simulations to predict the melt pool dynamics and heat transfer during single-track laser melting of Ni-based superalloy (CMSX-4). Metals, 13, 1091, (2023)
G. Eshlaghi, G. Egels, S. Benito et al. Three-dimensional microstructure reconstruction for two-phase materials from three orthogonal surface maps. Frontiers in Materials, 10, 1-17, (2023)
S. Shanmugam, M. Peterlechner, M. Iskandar et al. Coherent twin-oriented Al₃Sc-based precipitates in Al matrix. Scripta Materialia, 229, 115351, (2023)
M. Shahmardani Firouzjah, R. Logvinov, T. Babinský et al. Experimental assessment and micromechanical modeling of additively manufactured austenitic steels under cyclic loading. Advanced Engineering Materials, 25, 2300103, (2023)
A. Grünebohm, S. Teng, M. Marathe. Influence of domain walls and defects on the electrocaloric effect. Journal of Physics: Energy, 5, 034010, (2023)
J. Kundin, I. Steinbach, S. Chakraborty. Phase-field simulation of texture evolution in magmatic rocks. JGR Solid Earth, 128, 1-19, (2023)
H. Parida, J. Kundin, C. Alves. Study of the peritectic phase transformation kinetics with elastic effect in the Fe–C system by quantitative phase-field modeling. Computational Materials Science, 224, 112160, (2023)
Y. Lysogorskiy, A. Bochkarev, M. Mrovec et al. Active learning strategies for atomic cluster expansion models. Physical Review Materials, 7, 043801, (2023)
S. Starikov, D. Smirnova. Details of structure transformations in pure uranium and U-Mo alloys: insights from classical atomistic simulation. Journal of Nuclear Materials, 576, 154265, (2023)
A. Chauniyal, R. Janisch. How coherent and semi-coherent interfaces govern dislocation nucleation in lamellar TiAl alloys. Advanced Engineering Materials, 25, 2300121, (2023)
S. Motahari, A. Chauniyal, R. Janisch. Investigating the microplastic behavior of hierarchical polycrystalline γ-TiAl microstructures. Computational Materials Science, 226, 112197, (2023)
A. Egorov, A. Subramanyam, Z. Yuan et al. Magnetic bond-order potential for iron-cobalt alloys. Physical Review Materials, 7, 044403, (2023)
M. Uddagiri, O. Shchyglo, I. Steinbach et al. Phase-field study of the history-effect of remelted microstructures on nucleation during additive manufacturing of Ni-based superalloys. Metallurgical and Materials Transactions A, 54, 18, (2023)
Y. Jiang, M. Ali, I. Roslyakova et al. 3D phase-field simulations to machine-learn 3D information from 2D micrographs. Modelling and Simulation in Materials Science and Engineering, 31, 035005, (2023)
M. Ali, O. Shchyglo, M. Stricker et al. Coherency loss marking the onset of degradation in high temperature creep of superalloys: phase-field simulation coupled to strain gradient crystal plasticity. Computational Materials Science, 220, 112069, (2023)
M. Younan. Effect of composition on high temperature creep of ERBO Ni-based superalloys. Master Thesis, Ruhr-Univerisität Bochum, (2023)
N. Wang, T. Hammerschmidt, T. Hickel et al. Influence of spin fluctuations on structural phase transitions of iron. Physical Review B, 107, 104108, (2023)
N. Qi. Preparation and characterization of polymer membranes doped with ionic liquids for fuel cells. Master Thesis, Ruhr-Univerisität Bochum, (2023)
S. Benito, G. Egels, A. Hartmaier et al. Statistical characterization of segregation-driven inhomogeneities in metallic microstructures employing fast first-order variograms. Materials Today Communications, 34, 105016, (2023)
F. Pütz, N. Fehlemann, V. Göksu et al. A data driven computational microstructure analysis on the influence of martensite banding on damage in DP-steels. Computational Materials Science, 218, 111903, (2023)
A. Biswas, D. Kurtulan, T. Ngeru et al. Mechanical behavior of austenitic steel under multi-axial cyclic loading. Materials, 16, 1367, (2023)
V. Nanayakkara. Numerical simulation of laser powder bed fusion additive manufacturing process of multicomponent Ni-based super alloys. Master Thesis, Ruhr-Universität Bochum, (2023)
L. Zhao, J. Zhang, J. Zhang et al. Numerical simulation of materials-oriented ultra-precision diamond cutting: review and outlook. International Journal of Extreme Manufacturing, 5, 022001, (2023)
N. Ölcer. Ab initio simulation of solid solutions of BaTiO₃: the role of Ti substitution. Master Thesis, Ruhr-Universität Bochum, (2023)
J. Hufert, A. Grebhardt, Y. Schneider et al. Deformation behavior of 3D printed auxetic structures of thermoplastic polymers: PLA, PBAT, and blends. Polymers, 15, 389, (2023)
M. Shahmardani Firouzjah, A. Hartmaier. Microstructure-sensitive crystal plasticity modeling for austenitic steel and nickel-based superalloy under isothermal fatigue loading. Metallurgical and Materials Transactions A, 54, 1862–1873, (2023)
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2017
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T. Pradhan. Comparison of various interatomic potentials for point-defect migration in transition metals. (2017)
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A. Bialon, T. Hammerschmidt, R. Drautz. Three-parameter crystal-structure prediction for sp-d‐valent compounds. Chemistry of Materials, 28, 2550-2556, (2016)
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E. Turchenko. Automated data proceeding and its application to creep experiments. Master thesis, (2016)
S. Neumeier, H. U. Rehman, J. Neuner et al. Diffusion of solutes in fcc cobalt investigated by diffusion couples and first principles kinetic Monte Carlo. Acta Materialia, 106, 304-312, (2016)
P. Veluvali. Influence of interstitial defects on the structural and mechanical properties of lamellar TiAl alloys. Master Thesis, Ruhr-Universität Bochum, (2016)
M. Dakshinamurthy. Micromechanical modeling of the effect of transformation induced plasticity on crack propagation in multiphase steels. Master Thesis, Ruhr-Universität Bochum, (2016)
C. Schwarze, R. Darvishi Kamachali, I. Steinbach. Phase-field study of Zener drag and pinning of cylindrical particles in polycrystalline materials. Acta Materialia, 106, 59-65, (2016)
Y. Buranova, H. Rösner, S. Divinski et al. Quantitative measurements of grain boundary excess volume from HAADF-STEM micrographs. Acta Materialia, 106, 367-373, (2016)
M. Kanani, A. Hartmaier, R. Janisch. Stacking fault based analysis of shear mechanisms at interfaces in lamellar TiAl alloys. Acta Materialia, 106, 208-218, (2016)
Y. Di, J. Lian, B. Wu et al. The second blind Sandia Fracture Challenge: Improved MBW model predictions for different strain rates. International Journal of Fracture, 198, 149-165, (2016)
B. L. Boyce, S. L. B. Kramer, T. R. Bosiljevac et al. The second Sandia Fracture Challenge: Predictions of ductile failure under quasi-static and moderate-rate dynamic loading. International Journal of Fracture, 198, 5-100, (2016)
I. Lopez-Galilea, J. Koßmann, A. Kostka et al. The thermal stability of topologically close-packed phases in the single-crystal Ni-base superalloy ERBO/1. Journal of Materials Science, 51, 2653-2664, (2016)
S. Surendralal. Automated calculations for charged point defects in magnesium oxide and iron oxides. Master Thesis, Ruhr-Universität Bochum, (2016)
G. Díaz Leines, J. Rogal. Comparison of minimum-action and steepest-descent paths in gradient systems. Physical Review E, 93, 022307, (2016)
C. Teijeiro Barjas, T. Hammerschmidt, B. Seiser et al. Complexity analysis of simulations with analytic bond-order potentials. Modelling and Simulation in Materials Science and Engineering, 24, 025008, (2016)
T. Hammerschmidt, A. Ladines, J. Koßmann et al. Crystal-structure analysis with moments of the density-of-states: Application to intermetallic topologically close-packed phases. Crystals, 6, 18, (2016)
R. Chmielowski, S. Bhattacharya, W. Xie et al. High thermoelectric performance of tellurium doped paracostibite. Journal of Materials Chemistry C, 15, 3094-3100, (2016)
C. Zenk, S. Neumeier, N. M. Engl et al. Intermediate Co/Ni-base model superalloys — Thermophysical properties, creep and oxidation. Scripta Materialia, 112, 83-86, (2016)
H. Hajiyani. Mechanical and electrochemical properties of mixed transition metal oxides in cathode materials. PhD Thesis, Ruhr-Universität Bochum, (2016)
A. Asaadi. Molecular dynamics simulations of nano-indentation in lamellar γ-γ' microstructures of TiAl. Master Thesis, Ruhr-Universität Bochum, (2016)
V. Begum. Parallelization of Wolff single-cluster algorithm in 2D Ising model with MPI. Master Thesis, Ruhr-Universität Bochum, (2016)
S. Sampath, R. Rementeria, X. Huang et al. The role of silicon, vacancies, and strain in carbon distribution in low temperature bainite. Journal of Alloys and Compounds, 673, 289-294, (2016)
M. Wambach, R. Stern, S. Bhattacharya et al. Unraveling self-doping effects in thermoelectric TiNiSn half-Heusler compounds by combined theory and high-throughput experiments. Advanced Electronic Materials, 2, 1500208, (2016)
S. Gao. 3D discrete dislocation dynamics study on fundamental creep mechanisms in single crystal superalloys. PhD Thesis, Ruhr-Universität Bochum, (2016)
P. Engels. A multi-phase-field simulation approach incorprating finite, elasto-plastic deformations. PhD Thesis, Ruhr-Universität Bochum, (2016)
J. Duncan, A. Harjunmaa, R. Terrell et al. Collective atomic displacements during complex phase boundary migration in solid-solid phase transformations. Physical Review Letters, 116, 035701, (2016)
I. S. Golovin, V. V. Palacheva, A. I. Bazlov et al. Diffusionless nature of D0₃ → L1₂ transition in Fe₃Ga alloys. Journal of Alloys and Compounds, 656, 897-902, (2016)
N. Nollmann, I. Binkowski, V. Schmidt et al. Impact of micro-alloying on the plasticity of Pd-based bulk metallic glasses. Scripta Materialia, 111, 119-122, (2016)
X. Pang, R. Janisch, A. Hartmaier. Interplanar potential for tension-shear coupling at grain boundaries derived from ab initio calculations. Modelling and Simulation in Materials Science and Engineering, 24, 015007, (2016)
T. Lyu. Microstructure and micromechanical modelling of AI-Cu dissimilar material connections. Master Thesis, Ruhr-Universität Bochum, (2016)
C. Steger. Optimierung des Lagenaufbaus für ein Monocoque in Sandwichbauweise. Master Thesis, Ruhr-Universität Bochum, (2016)
S. Papenkort. Simulation von Ermüdungsrisswachstum in polykristallinen Mikrostrukturen unter zyklischer Belastung / Simulation of fatigue crack growth in polycrystalline microstructures under cyclic loading conditions. Master Thesis, Ruhr-Universität Bochum, (2016)
V. Kulitskiy, S. Malopheyev, Y. Buranova et al. Ultrafine-grained structure produced by FSW and ECAP in Al-Mg-Sc-Zr alloy: Comparison. Materials Science Forum, 838, 379-384, (2016)
2015
L. Poggenpohl. Entwicklung eines mechanischen Ersatzmodells zur Beschreibung gesinterter Keramiken. Master Thesis, Ruhr-Universität Bochum, (2015)
J. Görler, S. Brinckmann, O. Shchyglo et al. Gamma-channel stabilization mechanism in Ni-base superalloys. Philosophical Magazine Letters, 95, 519-525, (2015)
D. Novokshanov, B. Döbereiner, M. Sharaf et al. A new model for upper shelf impact toughness assessment with a computationally efficient parameter identification algorithm. Engineering Fracture Mechanics, 148, 281-303, (2015)
D. C. Ma, B. Grabowski, F. Körmann et al. Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one. Acta Materialia, 100, 90-97, (2015)
E. Borukhovich. Consistent coupling of geometrically non-linear finite deformation with alloy chemistry and diffusion within the phase-field framework. PhD Thesis, Ruhr-Universität Bochum, (2015)
C. P. Race, R. Hadian, J. von Pezold et al. Mechanisms and kinetics of the migration of grain boundaries containing extended defects. Physical Review B, 92, 174115, (2015)
D. Yan. Micromechanically guided design of graded ultra-fine-grained dual-phase steel. PhD Thesis, Ruhr-Universität Bochum, (2015)
A. Monas, P. Bloembergen, W. Dong et al. Simulations of the eutectic transformations in the platinum–carbon system. International Journal of Thermophysics, 36, 3366-3383, (2015)
X. Zhang. Structural transformations in Fe-C alloys: From atomistic simulations to a microscopic understanding. PhD Thesis, Ruhr-Universität Bochum, (2015)
D. Ma, M. Friák, J. von Pezold et al. Ab initio study of compositional trends in solid solution strengthening in metals with low Peierls stress. Acta Materialia, 98, 367-376, (2015)
S. Kenmoe. Ab initio study of the low-index non-polar zinc oxide surfaces in contact with water: From single molecules to multilayers. PhD Thesis, Ruhr-Universität Bochum, (2015)
M. Kanani. Correlation of deformation mechanisms and atomistic structure of interfaces in lamellar TiAl alloys. PhD Thesis, Ruhr-Universität Bochum, (2015)
W. S. Ko, B. Grabowski, J. Neugebauer. Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition. Physical Review B, 92, 134107, (2015)
M. Boeff, F. Gutknecht, P. Engels et al. Formulation of nonlocal damage models based on spectral methods for application to complex microstructures. Engineering Fracture Mechanics, 147, 373-387, (2015)
K. Bhogireddy, C. Hüter, J. Neugebauer et al. From wetting to melting along grain boundaries using phase field and sharp interface methods. Computational Materials Science, 108, 293-300, (2015)
M. Naderi, M. Peterlechner, E. Schafler et al. Kinetic, volumetric and structural effects induced by liquid Ga penetration into ultrafine grained Al. Acta Materialia, 99, 196-205, (2015)
E. Borukhovich, P. Engels, J. Mosler et al. Large deformation framework for phase-field simulations at the mesoscale. Computational Materials Science, 108, 367-373, (2015)
T. Wang, C. Begau, G. Sutmann et al. Large scale molecular dynamics simulation of microstructure formation during thermal spraying of pure copper. Surface and Coatings Technology, 280, 72-80, (2015)
B. Dongre. The effect of a vacancy on the thermal conductivity of Stillinger-Weber silicon. Master Thesis, Ruhr-Universität Bochum, (2015)
A. Gießmann. The influence of stress enhanced diffusion on the growth of pearlite in eutectoid plain carbon steel. PhD Thesis, Ruhr-Universität Bochum, (2015)
R. Drautz, T. Hammerschmidt, M. Čák et al. Bond-order potentials: Derivation and parameterization for refractory elements. Modelling and Simulation in Materials Science and Engineering, 23, 074004, (2015)
P. Vasconcelos, A. Gießmann, J. Dias-de-Oliveira et al. Heat treatment analysis of multiphase steels through the use of a coupled phase field and finite element model methodology. Computational Materials Science, 107, 139-150, (2015)
L.-F. Huang, B. Grabowski, E. McEniry et al. Importance of coordination number and bond length in titanium revealed by electronic structure investigations. Physica Status Solidi B, 252, 1907-1924, (2015)
M. Golam. Investigation of hydrogen trapping in model alloys with and without internal oxide precipitates. Master Thesis, Ruhr-Universität Bochum, (2015)
H. Shabbir. Multi scale simulations: Interaction between γ' precipitate and interfacial dislocation in nickel base superalloys. Master Thesis, Ruhr-Universität Bochum, (2015)
S. Gao, M. Rajendran, M. Fivel et al. Primary combination of phase-field and discrete dislocation dynamics methods for investigating athermal plastic deformation in various realistic Ni-base single crystal superalloy microstructures. Modelling and Simulation in Materials Science and Engineering, 23, 075003, (2015)
J. Koßmann, T. Hammerschmidt, S. Maisel et al. Solubility and ordering of Ti, Ta, Mo and W on the Al sublattice in L1₂-Co₃Al. Intermetallics, 64, 44-50, (2015)
Nima H. Siboni, D. Raabe, F. Varnik. Aging in amorphous solids: A study of the first-passage time and persistence time distribution. Europhysics Letters, 111, 48004, (2015)
N. Winkler, M. Peterlechner, G. Wilde. Controlling crystallization, phase transformation and magnetic properties of amorphous FeNiP by annealing in nano-confinement. Journal of Materials Chemistry C, 3, 7543-7551, (2015)
C. Park. DFT+U calulations of delithiation at Σ2 tilt grain boundary in Li[Co_1/3Ni_1/3Mn_1/3]O₂ cathode material for Lithium-ion battery. Master Thesis, Ruhr-Universität Bochum, (2015)
A. Monas, O. Shchyglo, S. Kim et al. Divorced eutectic solidification of Mg-Al alloys. JOM, 67, 1805-1811, (2015)
S. Bhattacharya, G. Madsen. High-throughput exploration of alloying as design strategy for thermoelectrics. Physical Review B, 92, 085205, (2015)
, I. Steinbach, F. Varnik. Modeling the flow in diffuse interface methods of solidification. Physical Review E, 92, 023303, (2015)
B. Wu, Y. Yan, S. Münstermann. Modelling of chip breakage in machining process with damage mechanics model. Applied Mechanics and Materials, 784, 411-418, (2015)
A. Kothapalli. RVE based characterization and homogenization of elasto plastic properties for woven thermoplastic composite materials. Master Thesis, Ruhr-Universität Bochum, (2015)
M. Q. Jiang, G. Wilde, F. Jiang et al. Understanding ductile-to-brittle transition of metallic glasses from shear-transformation-zone dilatation. Theoretical and Applied Mechanics Letters, 5, 200-204, (2015)
S. Ramesh Babu. Additive manufacturing of nickel-base superalloys: A phase-field study. Master Thesis, Ruhr-Universität Bochum, (2015)
A. Monas, O. Shchyglo, D. Höche et al. Dual-scale phase-field simulation of Mg-Al alloy solidification. IOP Conference Series: Materials Science and Engineering, 84, 012069, (2015)
S. Divinski. Grain boundary diffusion in severe plastically deformed metals: State of the art and unresolved issues. Diffusion Foundations, 5, 57-73, (2015)
E. Pinatel, M. Palumbo, F. Massimino et al. Hydrogen sorption in the LaNi_5-xAl_x-H system (0 ≤ x ≤ 1). Intermetallics, 62, 7-16, (2015)
D. Weygand, M. Mrovec, T. Hochrainer et al. Multiscale simulation of plasticity in bcc metals. Annual Review of Materials Research, 45, 369-390, (2015)
V. Schmidt, H. Rösner, M. Peterlechner et al. Quantitative measurement of density in a shear band of metallic glass monitored along its propagation direction. Physical Review Letters, 115, 035501, (2015)
M. Heyn. Evolution of the grain boundary microstructure on tempering of a 2.25Cr1Mo steel. Master Thesis, Ruhr-Universität Bochum, (2015)
D. Liu, M. Peterlechner, J. Fiebig et al. Grain boundary diffusion and precipitates in B2 Ti−50.2 at.% Ni alloy. Intermetallics, 61, 30-37, (2015)
A. Kauws. Investigation of mechanical properties of martensite packets using inverse analysis. Master Thesis, Ruhr-Universität Bochum, (2015)
J. Koßmann, C. H. Zenk, I. Lopez-Galilea et al. Microsegregation and precipitates of an as-cast Co-based superalloy - microstructural characterization and phase stability modelling. Journal of Materials Science, 50, 6329-6338, (2015)
A. Katre. Modelling thermal transport in nanostructured materials. PhD Thesis, Ruhr-Universität Bochum, (2015)
A. Gupta. Precipitation kinetics in binary alloys. Master Thesis, Ruhr-Universität Bochum, (2015)
M. Shepelenko, L. Klinger, E. Rabkin et al. Recovery, recrystallization and diffusion in cold-rolled Ni. International Journal of Materials Research, 106, 554-564, (2015)
N. Rivas. Sulfidation resistance of Ni-Cr alloys exposed to simulated coal power plant atmospheres. Master Thesis, Ruhr-Universität Bochum, (2015)
R. Darvishi Kamachali, S. Kim, I. Steinbach. Texture evolution in deformed AZ31 magnesium sheets: Experiments and phase-field study. Computational Materials Science, 104, 193-199, (2015)
J. Zhang, C. Begau, L. Geng et al. Atomistic investigation of wear mechanisms of a copper bi-crystal. Wear, 332-333, 941-948, (2015)
T. Chakraborty, A. Hens, S. Kulashrestha et al. Calculation of diffusion coefficient of long chain molecules using molecular dynamics. Physica E, 69, 371-377, (2015)
R. Darvishi Kamachali, A. Abbondandolo, K. F. Sieburg et al. Geometrical grounds of mean field solutions for normal grain growth. Acta Materialia, 90, 252-258, (2015)
B. Dutta, T. Hickel, J. Neugebauer et al. Interplay of strain and interdiffusion in Heusler alloy bilayers. Physica Status Solidi RRL, 9, 321-325, (2015)
T. Wang. Large-scale molecular dynamics simulation of growth, microstructure and properties of thermal-sprayed coatings. PhD Thesis, Ruhr-Universität Bochum, (2015)
T. Wang. Large-scale molecular dynamics simulation of growth, microstructure and properties of thermal-sprayed coatings. PhD Thesis, Ruhr-Universität Bochum, (2015)
J. Buenz, K. A. Padmanabhan, G. Wilde. On the applicability of a mesoscopic interface sliding controlled model for understanding superplastic flow in bulk metallic glasses. Intermetallics, 60, 50-57, (2015)
J. Frenzel, A. Wieczorek, I. Opahle et al. On the effect of alloy composition on martensite start temperatures and latent heats in Ni–Ti-based shape memory alloys. Acta Materialia, 90, 213-231, (2015)
D. Prokoshkina, L. Klinger, A. Moros et al. Persistence of ultrafast atomic diffusion paths in recrystallizing ultrafine grained Ni. Scripta Materialia, 101, 91-94, (2015)
B. Grabowski, A. Glensk, T. Hickel et al. Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au. Physical Review B, 91, 201103, (2015)
Y.P. Mitrofanov, M. Peterlechner, I. Binkowski et al. The impact of elastic and plastic strain on relaxation and crystallization of Pd–Ni–P-based bulk metallic glasses. Acta Materialia, 90, 318-329, (2015)
A. Glensk, B. Grabowski, T. Hickel et al. Understanding anharmonicity in the fcc materials: From its origin to ab initio strategies beyond the quasiharmonic approximation. Physical Review Letters, 114, 195901, (2015)
A. Ladines. Influence of light elements on precipitates of complex phases in steel. PhD Thesis, Ruhr-Universität Bochum, (2015)
S. Gupta, A. Ma, A. Hartmaier. Investigating the influence of crystal orientation on bending size effect of single crystal beams. Computational Materials Science, 101, 201-210, (2015)
C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz et al. Parallel bond order potentials for materials science simulations. Proceedings of the 4^th International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, (2015)
A. Ladines, T. Hammerschmidt, R. Drautz. Structural stability of Fe-based topologically close-packed phases. Intermetallics, 59, 59-67, (2015)
A. Lange. Ti-Ta based high-temperature shape memory alloy thin films. Master Thesis, Ruhr-Universität Bochum, (2015)
S. Bhattacharya, N. Gunda, R. Stern et al. Achieving optimum carrier concentrations in p-doped SnS thermoelectrics. Physical Chemistry Chemical Physics, 17, 9161-9166, (2015)
C. Simon, M. Peterlechner, G. Wilde. Experimental determination of the nucleation rates of undercooled micron-sized liquid droplets based on fast chip calorimetry. Thermochimica Acta, 603, 39-45, (2015)
L. Sharma. Implementation and comparison of different damage criteria in the framework of crystal plasticity. Master Thesis, Ruhr-Universität Bochum, (2015)
S. Gao, M. Fivel, A. Ma et al. Influence of misfit stresses on dislocation glide in single crystal superalloys: A three-dimensional discrete dislocation dynamics study. Journal of the Mechanics and Physics of Solids, 76, 276-290, (2015)
A. Wengert. Initial stages of internal oxidation of iron base alloys in the temperature range of 600°C to 850°C. Master Thesis, Ruhr-Universität Bochum, (2015)
T. Chakraborty, J. Rogal, R. Drautz. Martensitic transformation between competing phases in Ti-Ta alloys: A solid-state nudged elastic band study. Journal of Physics: Condensed Matter, 27, 115401, (2015)
M. Tegeler, A. Monas, G. Sutmann. Massively parallel multiphase field simulations. Proceedings of the 4^th International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, (2015)
W. Kochański, M. Boeff, Z. Hashemiyan et al. Modelling and numerical simulations of in-air reverberation images for fault detection in medical ultrasonic transducers: A feasibility study. Journal of Sensors, 2015, 796439, (2015)
R. Chmielowski, D. Pere, C. Bera et al. Theoretical and experimental investigations of the thermoelectric properties of Bi₂S₃. Journal of Applied Physics, 117, 125103, (2015)
U. Kaya. Development of simulation methods for characterization and modeling of tribological properties of thin metal sheets. Master Thesis, Ruhr-Universität Bochum, (2015)
D. Belardinelli, M. Sbragaglia, L. Biferale et al. Fluctuating multicomponent lattice Boltzmann model. Physical Review E, 91, 023313, (2015)
M. Gross, T. Krüger, F. Varnik. Fluctuations and diffusion in sheared athermal suspensions of deformable particles. Europhysics Letters, 108, 68006, (2015)
L. Zhang, M. Stratmann, Y. Du et al. Incorporating the CALPHAD sublattice approach of ordering into the phase-field model with finite interface dissipation. Acta Materialia, 88, 156-169, (2015)
M. Ford, D. Pettifor, R. Drautz. Non-collinear magnetism with analytic bond-order potentials. Journal of Physics: Condensed Matter, 27, 086002, (2015)
M. Q. Jiang, G. Wilde, L. H. Dai. Origin of stress overshoot in amorphous solids. Mechanics of Materials, 81, 72-83, (2015)
J. Gehrmann, D. Pettifor, A. Kolmogorov et al. Reduced tight-binding models for elemental Si and N, and ordered binary Si-N systems. Physical Review B, 91, 054109, (2015)
S. Ayodele, D. Raabe, F. Varnik. Shear-flow-controlled mode selection in a nonlinear autocatalytic medium. Physical Review E, 91, 022913, (2015)
P. Nörtershäuser, J. Frenzel, A. Ludwig et al. The effect of cast microstructure and crystallography on rafting, dislocation plasticity and creep anisotropy of single crystal Ni-base superalloys. Materials Science and Engineering A, 626, 305-312, (2015)
L. Morales-Rivas, V. Yardley, C. Capdevila et al. A procedure for indirect and automatic measurement of prior austenite grain size in bainite/martensite microstructures. Journal of Materials Science, 50, 258-267, (2015)
A. Ma, A. Hartmaier. A study of deformation and phase transformation coupling for TRIP-assisted steels. International Journal of Plasticity, 64, 40-55, (2015)
C. Begau, G. Sutmann. Adaptive dynamic load-balancing with irregular domain decomposition for particle simulations. Computer Physics Communications, 190, 51-61, (2015)
G. Reglitz, B. Oberdorfer, N. Fleischmann et al. Combined volumetric, energetic and microstructural defect analysis of ECAP-processed nickel. Acta Materialia, 103, 396-406, (2015)
B. Sundman, M. Stratmann, L. Zhang et al. Computational thermodynamics and its applications in materials science. Materials China, 34, 15-29, (2015)
S. Divinski, G. Reglitz, I. S. Golovin et al. Effect of heat treatment on diffusion, internal friction, microstructure and mechanical properties of ultra-fine-grained nickel severely deformed by equal-channel angular pressing. Acta Materialia, 82, 11-21, (2015)
A. Katre, A. Togo, I. Tanaka et al. First principles study of thermal conductivity cross-over in nanostructured zinc-chalcogenides. Journal of Applied Physics, 117, 045102, (2015)
O. Güvenc, F. Roters, T. Hickel et al. ICME for crashworthiness of TWIP steels: From ab initio to the crash performance. JOM, 67, 120-128, (2015)
P. Schwittek. Micromechanical and continuum modeling of hydrogen assisted steel degradation. PhD Thesis, Ruhr-Universität Bochum, (2015)
S. Gupta. Micromechanical modeling of martensitic phase transformation in steels based on nonlocal crystal plasticity. PhD Thesis, Ruhr-Universität Bochum, (2015)
P. Wollgramm, H. Buck, K. Neuking et al. On the role of Re in the stress and temperature dependence of creep of Ni-base single crystal superalloys. Materials Science and Engineering A, 628, 382-395, (2015)
B. Sundman, U. Kattner, M. Palumbo et al. OpenCalphad - a free thermodynamic software. Integrating Materials and Manufacturing Innovation, 4, 1, (2015)
A. Hariri. Phase transitions in high manganese steels: Simulation and experiment. Master Thesis, Ruhr-Universität Bochum, (2015)
U. Unije. Simulation of transport processes through asymmetric gas separation membrane. Master Thesis, Ruhr-Universität Bochum, (2015)
X. Zhang, T. Hickel, J. Rogal et al. Structural transformations among austenite, ferrite and cementite in Fe-C alloys: A unified theory based on ab initio simulations. Acta Materialia, 99, 281-289, (2015)
2014
N. Gunda. Coarse grained lattice dynamics using compressive sensing. Master Thesis, Ruhr-Universität Bochum, (2014)
A. Breidi, M. Andasmas, J. Crivello et al. Experimental and computed phase diagrams of the Fe-Re system. Journal of Physics: Condensed Matter, 26, 485402, (2014)
L. Klein, A. Zendegani, M. Palumbo et al. First approach for thermodynamic modelling of the high temperature oxidation behaviour of ternary γ strengthened Co-Al-W superalloys. Corrosion Science, 89, 1-5, (2014)
F. Farahpour, M. Ejtehadi, F. Varnik. Polyelectrolytes polarization in nonuniform electric fields. International Journal of Modern Physics C, 25, 1 - 9, (2014)
S. Schuwalow, J. Rogal, R. Drautz. Vacancy mobility and interaction with transition metal solutes in Ni. Journal of Physics: Condensed Matter, 26, 485014, (2014)
J. Lian, N. Vajragupta, S. Münstermann et al. A method to quantitatively upscale the damage initiation of dual-phase steels under various stress states from microscale to macroscale. Computational Materials Science, 94, 245–257, (2014)
M. Kanani, A. Hartmaier, R. Janisch. Interface properties in lamellar TiAl microstructures from density functional theory. Intermetallics, 54, 154-163, (2014)
M. Sharaf, P. Kucharczyk, N. Vajragupta et al. Modeling the microstructure influence on fatigue life variability in structural steels. Computational Materials Science, 94, 258-272, (2014)
A. Zendegani. Modelling the morphological instability of the oxidation front in binary alloys by phase-field. Master Thesis, Ruhr-Universität Bochum, (2014)
N. Vajragupta, P. Wechsuwanmanee, J. Lian et al. The modeling scheme to evaluate the influence of microstructure features on microcrack formation of DP-steel: the artificial microstructure model and its application to predict the strain hardening behavior. Computational Materials Science, 95, 198-213, (2014)
T. Schablitzki. Atomistic study of kinetic processes of solid-state phase transformation in FeCr with topological fingerprints. PhD Thesis, Ruhr-Universität Bochum, (2014)
K. Chockalingam, R. Janisch, A. Hartmaier. Coupled atomistic-continuum study of the effects of C atoms at α-Fe dislocation cores. Modelling and Simulation in Materials Science and Engineering, 22, 075007, (2014)
U. Tutsch, B. Wolf, S. Wessel et al. Evidence of a field-induced Berezinskii-Kosterlitz-Thouless scenario in a two-dimensional spin-dimer system. Nature Communications, 5, 5169, (2014)
V. Perekrestov, A. Kornyushchenko, Y. Kosminska et al. Formation of porous low-dimensional nickel systems during near-equilibrium condensation in ultrapure inert environment. Applied Surface Science, 316, 155-162, (2014)
G. Laplanche, J. Pfetzing-Micklich, G. Eggeler. Sudden stress-induced transformation events during nanoindentation of NiTi shape memory alloys. Acta Materialia, 78, 144-160, (2014)
F. Körmann, B. Grabowski, B. Dutta et al. Temperature dependent magnon-phonon coupling in bcc Fe from theory and experiment. Physical Review Letters, 113, 165503, (2014)
H. Sözen. Ab initio investigation on the energetics and kinetics of defects in Fe-Al alloys. Master Thesis, Ruhr-Universität Bochum, (2014)
M.Q. Jiang, G. Wilde, J.H. Chen et al. Cryogenic-temperature-induced transition from shear to dilatational failure in metallic glasses. Acta Materialia, 77, 248-257, (2014)
J. Millán, S. Sandlöbes, A. Al-Zubi et al. Designing Heusler nanoprecipitates by elastic misfit stabilization in Fe-Mn maraging steels. Acta Materialia, 76, 94-105, (2014)
M. Wegner, J. Leuthold, M. Peterlechner et al. Grain boundary and triple junction diffusion in nanocrystalline copper. Journal of Applied Physics, 116, 093514, (2014)
G. Wilde. Physical metallurgy of nanocrystalline metals. Physical Metallurgy, 2707-2805, (2014)
M. Boeff, A. Ma, A. Hartmaier. Plastic deformation modelling of tempered martensite steel block structure by a nonlocal crystal plasticity model. Theoretical and Applied Mechanics Letters, 4, 051007, (2014)
M.Q. Jiang, G. Wilde, C.B. Qu et al. Wavelike fracture pattern in a metallic glass: a Kelvin-Helmholtz flow instability. Philosophical Magazine Letters, 94, 669-677, (2014)
J. Mosler, O. Shchyglo, H. Montazer Hojjat. A novel homogenization method for phase field approaches based on partial rank-one relaxation. Journal of the Mechanics and Physics of Solids, 68, 251-266, (2014)
L. Govinda Sharma. Effect of martensite fraction on cooling rate and grain size. Master Thesis, Ruhr-Universität Bochum, (2014)
J. Bokeloh, G. Wilde. High-precision nucleation rate measurements for higher-melting metals. Journal of Metals, 66, 1512-1519, (2014)
T. Hickel, S. Sandlöbes, R.K.W. Marceau et al. Impact of nanodiffusion on the stacking fault energy in high-strength steels. Acta Materialia, 75, 147-155, (2014)
N. Alemayehu. Intercalation kinetics of battery- and related materials. PhD Thesis, Ruhr-Universität Bochum, (2014)
M. Ilyas. Lagrangian dynamics simulation of cubic to tetragonal martensitic phase transformations. Master Thesis, Ruhr-Universität Bochum, (2014)
M. Rajendran, O. Shchyglo, I. Steinbach. Large scale 3-D phase-field simulation of coarsening in Ni-base superalloys. MATEC Web of Conferences: EUROSUPERALLOYS 2014 – 2^nd European Symposium on Superalloys and their Applications, 14, 11001, (2014)
R. Sivanesapillai, H. Steeb, A. Hartmaier. Transition of effective hydraulic properties from low to high Reynolds number flow in porous media. Geophysical Research Letters, 41, 4920-4928, (2014)
A. Paul, T. Laurila, V. Vuorinen et al. . Thermodynamics, diffusion and the Kirkendall effect in solids, (2014)
H. Sözen. Ab initio investigations on the energetics and kinetics of defects in Fe-Al Alloys. Master Thesis, Ruhr-Universität Bochum, (2014)
V. Yardley, E. Payton. Austenite-martensite/bainite orientation relationship: characterisation parameters and their application. Materials Science and Technology, 30, 1125-1130, (2014)
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C. Bera, S. Jacob, I. Opahle et al. Integrated computational materials discovery of silver doped tin sulfide as a thermoelectric material. Physical Chemistry Chemical Physics, 16, 19894-19899, (2014)
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Y. Zhang, C. Simon, T. Volkmann et al. Nucleation transitions in an undercooled Cu₇₀Co₃₀ immiscible alloy. Applied Physics Letters, 105, 041908, (2014)
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M. Ghasemi, B. Sundman, S. Fries et al. The thermodynamic assessment of the Au-In-Ga system. Journal of Alloys and Compounds, 600, 178–185, (2014)
I. Eremin, J. Knolle, R. M. Fernandes et al. Antiferromagnetism in iron-based superconductors: selection of magnetic order and quasiparticle interference. Journal Of The Physical Society Of Japan, 83, 061015, (2014)
G. Dennler, R. Chmielowski, S. Jacob et al. Are binary copper sulfides/selenides really new and promising thermoelectric materials?. Advanced Energy Materials, 4, 1301581, (2014)
P. Schumacher, M. Reich, V. Mohles et al. Correlation between supersaturation of solid solution and mechanical behaviour of two binary Al-Si-alloys. Materials Science Forum: Proceedings of the Aluminium Alloys 2014 - ICAA14, 794-796, 508-514, (2014)
B. Reinholz. Discrete disclination dynamics: microstructure evolution in Ni-Mn-Ga shape-memory alloys. PhD Thesis, Ruhr-Universität Bochum, (2014)
S. Roy, S. Prasad, S. Divinski et al. Diffusion pattern in MSi₂ and M₅Si₃ silicides in group VB (M = V, Nb, Ta) and VIB (M = Mo, W) refractory metal-silicon systems. Philosophical Magazine, 94, 1508-1528, (2014)
D. Prokoshkina, L. Klinger, A. Moros et al. Effect of recrystallization on diffusion in ultrafine-grained Ni. Acta Materialia, 69, 314-325, (2014)
Y. Zhang, Z. Wu, M. Wang et al. Effect of undercooling on particle size distribution in phase separated Cu₇₅Co_25-xM_x (M = Ni, Fe) alloys with low M content. Journal of Alloys and Compounds, 596, 55-57, (2014)
A. Janghorban, J. Pfetzing-Micklich, J. Frenzel et al. Investigation of the thin-film phase diagram of the Cr-Ni-Re system by high-throughput experimentation. Advanced Engineering Materials, 16, 588-593, (2014)
P. Xiao, D. Sheppard, J. Rogal et al. Solid-state dimer method for calculating solid-solid phase transitions. The Journal of Chemical Physics, 140, 174104, (2014)
R. Nazarov, T. Hickel, J. Neugebauer. Ab initio study of H-vacancy interactions in fcc metals: implications for the formation of superabundant vacancies. Physical Review B, 89, 144108, (2014)
M. Čák, T. Hammerschmidt, J. Rogal et al. Analytic bond-order potentials for the bcc refractory metals Nb, Ta, Mo and W. Journal of Physics: Condensed Matter, 26, 195501, (2014)
M. Palumbo, S. Fries, A. Pasturel et al. Anharmonicity, mechanical instability, and thermodynamic properties of the Cr-Re σ-phase. The Journal of Chemical Physics, 140, 144502, (2014)
R. Drautz, I. Steinbach. Applications of scale-bridging to computational materials design. Modelling and Simulation in Materials Science and Engineering, 22, 030201, (2014)
J. Amodeo, C. Begau, E. Bitzek. Atomistic simulations of compression tests on Ni₃Al nanocubes. Materials Research Letters, 2, 140-145, (2014)
M. Ford, R. Drautz, T. Hammerschmidt et al. Convergence of an analytic bond-order potential for collinear magnetism in Fe. Modelling and Simulation in Materials Science and Engineering, 22, 034005, (2014)
F. Varnik, S. Mandal, V. Chikkadi et al. Correlations of plasticity in sheared glasses. Physical Review E, 89, 1 - 6, (2014)
R. Darvishi Kamachali, E. Borukhovich, N. Hatcher et al. DFT-supported phase-field study on the effect of mechanically driven fluxes in Ni₄Ti₃ precipitation. Modelling and Simulation in Materials Science and Engineering, 22, 034003, (2014)
G. Wilde. Early stages of crystal formation in glass-forming metallic alloys. Glass – selected properties and crystallization, 95-135, (2014)
Y.P. Mitrofanov, M. Peterlechner, S. Divinski et al. Impact of plastic deformation and shear band formation on the boson heat capacity peak of a bulk metallic glass. Physical Review Letters, 112, 135901, (2014)
E. Borukhovich, P. Engels, T. Böhlke et al. Large strain elasto-plasticity for diffuse interface models. Modelling and Simulation in Materials Science and Engineering, 22, 034008, (2014)
J. Bünz, T. Brink, K. Tsuchija et al. Low temperature heat capacity of a severely deformed metallic glass. Physical Review Letters, 112, 135501, (2014)
J. Drain, R. Drautz, D. Pettifor. Magnetic analytic bond-order potential for modeling the different phases of Mn at zero Kelvin. Physical Review B, 89, 134102, (2014)
S. V. Madge, A. Caron, R. Gralla et al. Novel W-based metallic glass with high hardness and wear resistance. Intermetallics, 47, 6-10, (2014)
G. Laplanche, J. Pfetzing-Micklich, G. Eggeler. Orientation dependence of stress-induced martensite formation during nanoindentation in NiTi shape memory alloys. Acta Materialia, 68, 19-31, (2014)
N. Hatcher, G. Madsen, R. Drautz. Parameterized electronic description of carbon cohesion in iron grain boundaries. Journal of Physics: Condensed Matter, 26, 145502, (2014)
H. Kim, S. Kim, W. Dong et al. Phase-field modeling for 3D grain growth based on a grain boundary energy database. Modelling and Simulation in Materials Science and Engineering, 22, 034004, (2014)
F. Falsafi. Thermophysical properties of Ti and Ni-Ti alloys: first-principle calculations compared to evaluated emperimental results. Master Thesis, Ruhr-Universität Bochum, (2014)
T. Wang, G. Madsen, A. Hartmaier. Atomistic study of the influence of lattice defects on the thermal conductivity of silicon. Modelling and Simulation in Materials Science and Engineering, 22, 035011, (2014)
S. Divinski, G. Reglitz, M. Peterlechner et al. Effect of pinning by an orientation gradient on the thermal stability of ultrafine grained Ni produced by equal channel angular pressing. Journal of Applied Physics, 115, 113503, (2014)
T. Katiyar. Phase-field study of mechanically driven grain growth. Master Thesis, Ruhr-Universität Bochum, (2014)
S. Roy, S. Divinski, A. Paul. Reactive diffusion in the Ti-Si system and the significance of the parabolic growth constant. Philosophical Magazine, 94, 683-699, (2014)
M. Gross, T. Krüger, F. Varnik. Rheology of dense suspensions of elastic capsules: normal stresses, yield stress, jamming and confinement effects. Soft Matter, 10, 4360-4372, (2014)
A. Glensk, B. Grabowski, T. Hickel et al. Breakdown of the Arrhenius Law in describing vacancy formation energies: the importance of local anharmonicity revealed by ab initio thermodynamics. Physical Review X, 4, 011018, (2014)
Y. Zhou, Z. Yang, T. Wang et al. Crack propagation behaviours at Cu/SiC interface by molecular dynamics simulation. Computational Materials Science, 82, 17-25, (2014)
H. Emmerich, P. Virnau, G. Wilde et al. Heterogeneous nucleation and microstructure formation: steps towards a system and scale bridging understanding. European Physical Journal Special Topics, 223, 337-346, (2014)
J. Zhang, R. Rynko, J. Frenzel et al. Ingot metallurgy and microstructural characterization of Ti–Ta alloys. International Journal of Materials Research, 105, 156-167, (2014)
M. Addis. Lattice Boltzmann studies of non-Newtonian fluids. Master Thesis, Ruhr-Universität Bochum, (2014)
J. Bokeloh, G. Wilde, R. E. Rozas et al. Nucleation barriers for the liquid-to-crystal transition in simple metals: experiment vs. simulation. European Physical Journal Special Topics, 223, 511-526, (2014)
M. M. Franke, R. Singer, I. Steinbach. Tertiary dendritic instability in late stage solidification of Ni-based superalloys. Modelling and Simulation in Materials Science and Engineering, 22, 025026, (2014)
A. S. Makarov, V. A. Khonik, G. Wilde et al. "Defect"-induced heat flow and shear modulus relaxation in a metallic glass. Intermetallics, 44, 106-109, (2014)
T. Hickel, U. Kattner, S. Fries. Computational thermodynamics: recent developments and future potential and prospects. Physica Status Solidi B, 251, 9-13, (2014)
A. Tahir. Development and validation of a scale-bridging method for simulation of intergranular fracture in body-centered cubic metals. PhD Thesis, Ruhr-Universität Bochum, (2014)
J. Pfetzing-Micklich, N. Wieczorek, T. Simon et al. Direct microstructural evidence for the stress induced formation of martensite during nanoindentation of NiTi. Materials Science and Engineering A - Structural Material Properties, 591, 33-37, (2014)
M. Palumbo, S. Fries, T. Hammerschmidt et al. First-principles-based phase diagrams and thermodynamic properties of TCP phases in Re-X systems (X = Ta, V, W) . Computational Materials Science, 81, 433-445, (2014)
T. Hammerschmidt, I.A. Abrikosov, D. Alfe et al. Including the effects of pressure and stress in thermodynamic functions. Physica Status Solidi B, 251, 81-96, (2014)
F. Körmann, A. Breidi, S. Dudarev et al. Lambda transitions in materials science: recent advances in CALPHAD and first-principles modelling. Physica Status Solidi B, 251, 53-80, (2014)
J. Görler. Mesoscopic simulation of the influence of misfit dislocations on the morphology of the γ′-phase in Ni-Base superalloys. Master Thesis, Ruhr-Universität Bochum, (2014)
J. Heyer, S. Brinckmann, J. Pfetzing-Micklich et al. Microshear deformation of gold single crystals. Acta Materialia, 62, 225-238, (2014)
C. Begau, A. Hartmaier. Microstructural characterization of shape memory alloys on the atomic scale. TMS 2014 Supplemental Proceedings, 247-256, (2014)
L. Bjerg, B. B. Iversen, G. Madsen. Modeling the thermal conductivity of the zinc antimonides ZnSb and Zn₄Sb₃. Physical Review B, 89, 024304, (2014)
P. Engels, C. Begau, S. Gupta et al. Multiscale modelling of nanoindentation: from atomistic to continuum models. Nanomechanical analysis of high performance materials, 203, 285-322, (2014)
A. Ma, A. Hartmaier. On the influence of isotropic and kinematic hardening caused by strain gradients on the deformation behaviour of polycrystals. Philosophical Magazine, 94, 125-140, (2014)
J. Rogal, S. V. Divinski, M. Finnis et al. Perspectives on point defect thermodynamics. Physica Status Solidi B, 251, 97-129, (2014)
W. Arif. Superalloy single crystal creep deformation modelling by crystal plasticity finite element method. Master Thesis, Ruhr-Universität Bochum, (2014)
R. Stern, F. Effenberger, H. Fichtner et al. The space-fractional diffusion-advection equation: analytical solutions and critical assessment of numerical solutions. Fractional Calculus and Applied Analysis, 17, 171-190, (2014)
M. Palumbo, B. Burton, A. Costa e Silva et al. Thermodynamic modelling of crystalline unary phases. Physica Status Solidi B, 251, 14-32, (2014)
2013
W. Song, J. von Appen, P. Choi et al. Atomic-scale investigation of ε and θ precipitates in bainite in 100Cr6 bearing steel by atom probe tomography and ab initio calculations. Acta Materialia, 61, 7582-7590, (2013)
R. Mathieu, N. Dupin, J. Crivello et al. CALPHAD description of the Mo–Re system focused on the sigma phase modelling. CALPHAD, 43, 18-31, (2013)
J. Olbricht, A. Yawny, J. L. Pelegrina et al. Characteristics of the stress-induced formation of R-phase in ultrafine-grained NiTi shape memory wire. Journal of Alloys and Compounds, 579, 249-252, (2013)
A. Behler, N. Teichert, B. Dutta et al. Thickness dependent exchange bias in martensitic epitaxial Ni-Mn-Sn thin films. AIP Advances, 3, 122112, (2013)
M. S. Schmøkel, L. Bjerg, F. K. Larsen et al. Comparative study of X-ray charge density data on CoSb₃. Acta. Cryst. Sect. A, 69, 570, (2013)
M. Wegner, J. Leuthold, M. Peterlechner et al. Percolating porosity in ultrafine grained copper processed by high pressure torsion. Journal of Applied Physics, 114, 183509, (2013)
R. Darvishi Kamachali, E. Borukhovich, O. Shchyglo et al. Solutal gradients in strained equilibrium. Philosophical Magazine Letters, 93, 680-687, (2013)
T. Hammerschmidt, A. Bialon, D. Pettifor et al. Topologically close-packed phases in binary transition-metal compounds: matching high-throughput ab initio calculations to an empirical structure map. New Journal of Physics, 15, 115016, (2013)
U. Preiss, E. Borukhovich, N. Alemayehu et al. A permeation model for the electrochemical interface . Modelling and Simulation in Materials Science and Engineering, 21, 074006, (2013)
A. Tahir, R. Janisch, A. Hartmaier. Ab initio calculation of traction separation laws for a grain boundary in molybdenum with segregated C impurites. Modelling and Simulation in Materials Science and Engineering, 21, 16, (2013)
H. Hajiyani, U. Preiss, R. Drautz et al. High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes. Modelling and Simulation in Materials Science and Engineering, 21, 074004, (2013)
I. Opahle, A. Parma, E. McEniry et al. High-throughput study of the structural stability and thermoelectric properties of transition metal silicides. New Journal of Physics, 15, 105010, (2013)
W. Song, P. Choi, G. Inden et al. On the spheroidized carbide dissolution and elemental partitioning in high carbon bearing steel 100Cr6. Metallurgical and Materials Transactions A, 1, 1, (2013)
M. Stratmann. Simulation of vanadium carbides in microalloyed steel. Simulation of vanadium carbides in microalloyed steel, (2013)
W. Beichel, U. Preiss, B. Benkmil et al. Temperature dependent crystal structure analyses and ion volume determinations of organic salts. Journal of Inorganic and General Chemistry, 639, 2153–2161, (2013)
F. Körmann, B. Grabowski, P. Söderlind et al. Thermodynamic modelling of chromium: strong and weak magnetic coupling. Journal of Physics: Condensed Matter, 25, 425401, (2013)
J. Lian, M. Sharaf, P. Kucharczyk et al. A complete damage model associated with localized and diffuse necking for AHSS Sheet. Proceedings of the 6^th Forming Technology Forum, (2013)
J. Neugebauer, T. Hickel. Density functional theory in materials science. WIREs Computational Molecular Science, 3, 438-448, (2013)
S. Münstermann, J. Lian, N. Vajragupta. Evaluation of the cold formability of multiphase steels by damage mechancis approaches. Materials Testing, 55, 628-635, (2013)
J. Zhang, A. Hartmaier, Y. Wei et al. Mechanisms of anisotropic friction in nanotwinned Cu revealed by atomistic simulations. Modelling and Simulation in Materials Science and Engineering, 21, 16, (2013)
U. Preiss, P. Eiden, J. Luczak et al. Modelling the influence of salts on the critical micelle concentration of ionic surfactants. Journal of Colloid and Interface Science, 412, 13-16, (2013)
A. Katre, R. Drautz, G. Madsen. Modelling the lattice dynamics in Si_xGe_1-x alloys. Journal of Physics: Condensed Matter, 25, 365403, (2013)
C. Teijeiro Barjas, G. Sutmann, G. L. Taboada et al. Parallel simulation of Brownian dynamics on shared memory systems with OpenMP and Unified Parallel C. Journal of Supercomputing, 65, 1050-1062, (2013)
T. Schablitzki, J. Rogal, R. Drautz. Topological fingerprints for intermetallic compounds for the automated classification of atomistic simulation data. Modelling and Simulation in Materials Science and Engineering, 21, 075008, (2013)
T. Krüger, M. Gross, D. Raabe et al. Crossover from tumbling to tank-treading-like motion in dense simulated suspensions of red blood cells. Soft Matter, 9, 9008-9015, (2013)
C.-W. Cho, J. Ranke, J. Arning et al. In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions. SAR and QSAR in Environmental Research, 24, 863-882, (2013)
N. Vajragupta, J. Lian, M. Sharaf et al. The influence of grain size distribution on strain hardening behaviour for dual phase steels using statistically informed artificial microstructure model and crystal plasticity. Proceedings of the International Conference on Computational Plasticity, Fundamentals and Applications, COMPLAS XII, 1458-1470, (2013)
S. Sampath, R. Janisch. Ab initio prediction of the critical thickness of a precipitate. Journal of Physics: Condensed Matter, 25, 355005, (2013)
A. Koitzsch, T.K. Kim, U. Treske et al. Band-dependent emergence of heavy quasiparticles in CeCoIn₅. Physical Review B, 88, 035124, (2013)
M. Rahim, J. Frenzel, M. Frotscher et al. Bending rotation HCF testing of pseudoelastic Ni-Ti shape-memory alloys. Materialwissenschaft und Werkstofftechnik, 2013, 633-640, (2013)
J. Jadczak, L. Bryja, J. Misiewicz et al. Charge conversion of nearly free and impurity bound magneto-trions immersed in 2D electron or hole gas with optically tunable concentration. Journal of Physics Conference Series, 456, 012017, (2013)
A. Monas, R. Spatschek, C. Hüter et al. Phase field modeling of phase transitions stimulated by Joule heating. Journal of Crystal Growth, 375, 39-48, (2013)
I. Steinbach. Phase-field model for microstructure evolution at the mesoscopic scale. Annual Review of Materials Research, 43, 89-107, (2013)
S. Mandal, V. Chikkadi, B. Nienhuis et al. Single-particle fluctuations and directional correlations in driven hard-sphere glasses. Physical Review E, 88, 022129, (2013)
M. Sharaf, P. Kucharczyk, A. Ma et al. Assessment of fatigue microcrack initiation and growth capabilities in structural steels: an interdisciplinary experimental and numerical method. Proceedings of the 3^rd International Conference of Engineering Against Failure, (2013)
M. Rahim, J. Frenzel, M. Frotscher et al. Impurity levels and fatigue lives of pseudoelastic NiTi shape memory alloys. Acta Materialia, 61, 3667-3686, (2013)
J. Wang, J. Albina, T. Iwasaki et al. Influence of normal and shear strain on magnetic anisotropy energy of hcp cobalt: An ab initio study. Journal of Materials Research, 28, 1559-1566, (2013)
J. Lian, N. Vajragupta, S. Münstermann. Micromechanical modeling of damage and failure in dual phase steels. Key Engineering Materials, 554-557, 2369-2374, (2013)
A. Bialon. The iron-boron system : ordered structures and point defects. PhD Thesis, Ruhr-Universität Bochum, (2013)
I. Steinbach. Why solidification? Why phase-field?. JOM - The Journal of The Minerals, Metals & Materials Society (TMS), 65, 1096-1102, (2013)
S. Münstermann, N. Vajragupta, B. Weisgerber et al. A numerical study on the mechanical properties and the processing behaviour of composite high strength steels. Materials Testing, 55, 336-344, (2013)
M. Čák, T. Hammerschmidt, R. Drautz. Comparison of analytic and numerical bond-order potentials for W and Mo. Journal of Physics: Condensed Matter, 25, 265002, (2013)
L. Agudo, P. Nörtershäuser, J. Heyer et al. High-temperature and low-stress creep anisotropy of single-crystal superalloys. Acta Materialia, 61, 2926-2943, (2013)
D. Medvedev, F. Varnik, I. Steinbach. Simulating mobile dendrites in a flow. Procedia Computer Science, 18, 2512-2520, (2013)
M. Gross, I. Steinbach, D. Raabe et al. Viscous coalescence of droplets: a lattice Boltzmann study. Physics of Fluids, 25, 052101, (2013)
U. Preiss, G. Steinfeld, H. Scherer et al. Fluorinated weakly coordinating anions [M(hfip)₆]– (M = Nb, Ta): syntheses, structural characterizations and computations. ZAAC - Journal of Inorganic and General Chemistry, 19, 714-721, (2013)
C. Teijeiro Barjas, G. Sutmann, G. L. Taboada et al. Parallel Brownian dynamics simulations with the message-passing and PGAS programming models. Computer Physics Communications, 184, 1191–1202, (2013)
J. Lian, M. Sharaf, F. Archie et al. A hybrid approach for modelling of plasticity and failure behaviour of advanced high-strength steel sheets. International Journal of Damage Mechanics, 22, 188-218, (2013)
A. Bialon, T. Hammerschmidt, R. Drautz. Ab initio study of boron in α-iron: migration barriers and interaction with point defects. Physical Review B, 87, 104109, (2013)
B. Seiser, D. Pettifor, R. Drautz. Analytic bond-order potential expansion of recursion-based methods. Physical Review B, 87, 094105, (2013)
L. Zhang, E. V. Danilova, I. Steinbach et al. Diffuse-interface modelling of solute trapping in rapid solidification: predictions of the hyperbolic phase-field model and parabolic model with finite interface dissipation. Acta Materialia, 61, 4155–4168, (2013)
N. H. Siboni, D. Raabe, F. Varnik. Maintaining the equipartition theorem in small heterogeneous molecular dynamics ensembles. Physical Review E, 87, 030101, (2013)
F. Varnik, A. Rios Nogues, M. Gross et al. Simulation of viscous sintering using the lattice Boltzmann method . Modelling and Simulation in Materials Science and Engineering, 21, 025003, (2013)
N. Vajragupta, J. Lian, S. Münstermann et al. The strategy to consider microstructure features on the formability of AHSS: characterization of grain boundary properties. MEFORM 2013: Simulation von Umformprozessen, (2013)
E. McEniry, R. Drautz, G. Madsen. Environmental tight-binding modelling of nickel and cobalt clusters. Journal of Physics: Condensed Matter , 25, 115502, (2013)
M. Gross, F. Varnik. Interfacial roughening in non-ideal fluids: dynamic scaling in the weak- and strong-damping regime. Physical Review E, 87, 022407, (2013)
V. Ganisetti. Multiscale modelling of the effect of oxygen on structure and cohesion of a symetric tilt grain boundary in molybdenum. Master Thesis, Ruhr-Universität Bochum, (2013)
S. Bandaru. Oblique angle deposition of TiO₂ thin films doped with Nb, W, Fe for solar water splitting. Master Thesis, Ruhr-Universität Bochum, (2013)
. . Hybrid particle-continuum methods in computational material physics, 45, (2013)
. . Hybrid particle-continuum methods in computational material physics, 46, (2013)
M. Ford. Atomistic modelling of iron with magnetic analytic bond-order potentials. PhD Thesis, University of Oxford, (2013)
F. Farahpour, A. Maleknejad, F. Varnik et al. Chain deformation in translocation phenomena. Soft Matter, 9, 2750-2759, (2013)
J. Drain. Development of magnetic bond-order potentials for Mn and Fe-Mn. (2013)
S. Mandal, M. Gross, D. Raabe et al. Flow heterogeneity and correlations in a sheared hard sphere glass: insight from computer simulations. 4^th International Symposium on Slow Dynamics in Complex Systems: Keep Going Tohoku. AIP Conference Proceedings, 1518, 266-271, (2013)
R. Darvishi Kamachali. Grain boundary motion in polycrystalline materials. Ph.D. Thesis, (2013)
C. Schwarze. Grain boundary motion of carbon nanotube reinforced aluminium. Grain boundary motion of carbon nanotube reinforced aluminium, (2013)
H. Hajiyani, U. Preiss, R. Drautz et al. High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes. Modelling and Simulation in Materials Science and Engineering, 21, 074004, (2013)
M. Sharaf, J. Lian, N. Vajragupta et al. Influence of microstructural features on the propagation of microstructurally short fatigue cracks in structural steels. Fatigue of Materials II, 243-250, (2013)
S. Ahmed. On multiscale aspects of fluid saturated porous media. Master Thesis, Ruhr-Universität Bochum, (2013)
G. Díaz Leines. Path-metadynamics: A computational study of conformational transitions in proteins.. (2013)
A. Köster. Plastic deformation and phase transformation: constitutive description of transformation induced plasticity steels. PhD Thesis, Ruhr-Universität Bochum, Bochum, (2013)
S. Sampath. Prediction of the critical thickness of a metastable precipate MoCx in bcc Mo - an ab-initio study. PhD Thesis, Ruhr-Universität Bochum, Bochum, (2013)
M. S. Schmokel, L. Bjerg, J. Overgaard et al. Pushing X-ray electron densities to the limit: thermoelectric CoSb₃. Angewandte Chemie - International Edition, 52, 1503-1506, (2013)
D. Pettifor, B. Seiser, R. Margine et al. Size versus electronic factors in transition metal carbide and TCP phase stability. Philosophical Magazine, 93, 3907-3924, (2013)
J. Gehrmann. Transferable reduced TB models for elemental Si and N and binary Si-N systems. (2013)
M. Rahim. Untersuchungen zum Einfluss von Kohlen- und Sauerstoff-Verunreinigungen auf das Ermüdungsverhalten von pseudoelastischen NiTi-Formgedächtnislegierungen. (2013)
J. Pfetzing-Micklich, C. Somsen, A. Dlouhy et al. On the crystallographic anisotropy of nanoindentation in pseudoelastic NiTi. Acta Materialia, 61, 602-616, (2013)
2012
T. Klaver, G. Madsen, R. Drautz. A DFT study of formation energies of Fe-Zn-Al intermetallics and solutes. Intermetallics, 31, 137-144, (2012)
D. Psiachos, T. Hammerschmidt, R. Drautz. Ab-initio study of the interaction of H with substitutional solute atoms in alpha-Fe: trends across the transition-metal series. Computational Materials Science, 65, 235-238, (2012)
M. Gross, F. Varnik. Critical dynamics of an isothermal compressible nonideal fluid. Physical Review E, 86, 061119, (2012)
I. Opahle, G. Madsen, R. Drautz. High throughput density functional investigations of the stability, electronic structure and thermoelectric properties of binary silicides. Physical Chemistry Chemical Physics, 14, 16197–16202, (2012)
V. Chikkadi, S. Mandal, B. Nienhuis et al. Shear-induced anisotropic decay of correlations in hard-sphere colloidal glasses . EPL Journal, 100, 56001, (2012)
Y. Ouyang, X. Tong, C. Li et al. Thermodynamic and physical properties of FeAl and Fe₃Al: an atomistic study by EAM simulation. Physica B, 407, 4530-4536, (2012)
I. Lopez-Galilea, S. Huth, S. Fries et al. Microsegregation and secondary phase formation during directional solidification of the single-crystal Ni based superalloy LEK94. Metallurgical and Materials Transactions A, 43, 5153–5164, (2012)
P. Engels, A. Ma, A. Hartmaier. Continuum simulation of the evolution of dislocation densities during nanoindentation. International Journal of Plasticity, 38, 159-169, (2012)
Y. Du, J. Rogal, R. Drautz. Diffusion of hydrogen within idealized grains of bcc Fe: A kinetic Monte Carlo study. Physical Review B, 86, 174110, (2012)
O. Shchyglo, U. Salman, A. Finel. Martensitic phase transformations in Ni–Ti-based shape memory alloys: The Landau theory. Acta Materialia, 60, 6784–6792, (2012)
M. Gross, F. Varnik. Spreading dynamics of nanodrops: A lattice Boltzmann study. International Journal of Modern Physics C, 25, 7, (2012)
R. Fechner, M. Stratmann, R. Gößling et al. The functional role of the ischiopubic membrane for the mechanical loading of the pubis in the domestic fowl (Gallus gallus). Journal of Anatomy, 222, 305 - 312, (2012)
J. Zhang, T. Sun, Y.D. Yan et al. Atomistic investigation of scratching-induced deformation twinning in nanocrystalline Cu. Journal of Applied Physics, 112, 073526, (2012)
N. Hatcher, G. Madsen, R. Drautz. DFT-based tight-binding modeling of iron-carbon. Physical Review B, 86, 155115, (2012)
T. Hickel, M. Uijttewaal, A. Al-Zubi et al. Ab initio-based prediction of phase diagrams: application to magnetic shape memory alloys. Advanced Engineering Materials, 14, 547-561, (2012)
C. Begau. Characterization of crystal defects during molecular dynamics simulations of mechanical deformation. Ph.D. Thesis, Ruhr-University Bochum, (2012)
D. Mahajan, A. Hartmaier. Mechanisms of crazing in glassy polymers revealed by molecular dynamics simulations. Physical Review E, 86, 021802, (2012)
B. Reinholz, S. Brinckmann. Phase transformations in the proximity of TiC precipitates in a NiTi matrix during fatigue. International Journal of Fatigue, 41, 72-82, (2012)
C. Hüter, G. Boussinot, E. Brener et al. Solidification in syntectic and monotectic systems. Physical Review E, 86, 021603, (2012)
X. Pang, N. Ahmed, R. Janisch et al. The mechanical shear behavior of Al single crystals and grain boundaries. Journal of Applied Physics, 112, 023503, (2012)
J. Zhang, T. Sun, A. Hartmaier et al. Atomistic simulation of the influence of nanomachining-induced deformation on subsequent nanoindentation. Computational Materials Science, 59, 14-21, (2012)
M. Schick, B. Hallstedt, A. Glensk et al. Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg-Si system. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 37, 77-86, (2012)
L. Bjerg, G. Madsen, B. Iversen. Ab initio calculations of intrinsic point defects in ZnSb. Chemistry of Materials, 24, 2111−2116, (2012)
A. Köster, A. Ma, A. Hartmaier. Atomistically informed continuum model for body centered cubic iron. Actra Materialia, 60, 3894-3901, (2012)
A. Köster, A. Ma, A. Hartmaier. Atomistically informed crystal plasticity model for body-centered cubic iron. Acta Materialia, 60, 3894–3901, (2012)
M. Gross, F. Varnik. Simulation of static critical phenomena in nonideal fluids with the Lattice Boltzmann method. Physical Review E, 85, 056707, (2012)
I. Steinbach, L. Zhang, M. Plapp. Phase-field model with finite interface dissipation. Acta Materialia, 60, 2689-2701, (2012)
L. Zhang, I. Steinbach. Phase-field model with finite interface dissipation: extension to multi-component multi-phase alloys. Acta Materialia, 60, 2702-2710, (2012)
U. Aydin, L. Ismer, T. Hickel et al. Solution enthalpy of hydrogen in fourth row elements: systematic trends derived from first principles. Physical Review B, 85, 155144, (2012)
S. Sandlöbes, M. Friák, S. Zäfferer et al. The relation between ductility and stacking fault energies in Mg and Mg-Y alloys. Acta Materialia, 60, 3011-3021, (2012)
R. Nazarov, T. Hickel, J. Neugebauer. Vacancy formation energies in fcc metals: influence of exchange-correlation functionals and correction schemes. Physical Review B, 85, 144118, (2012)
R. Darvishi Kamachali, I. Steinbach. 3-D phase-field simulation of grain growth: topological analysis versus mean-field approximations. Acta Materialia, 60, 2719-2728, (2012)
N. Vajragupta, V. Uthaisangsuk, B. Schmaling et al. A micromechanical damage simulation of dual phase steels using XFEM. Computational Materials Science , 54, 271-279, (2012)
F. Körmann, A. Dick, B. Grabowski et al. Atomic forces at finite magnetic temperatures: phonons in paramagnetic iron. Physical Review B, 85, 125104, (2012)
S. Mandal, M. Gross, D. Raabe et al. Heterogeneous shear in hard sphere glasses. Physical Review Letters, 108, 098301, (2012)
A. Hartmaier. Large-scale molecular dynamics studies and scale-briding models for deformation and failure of materials. Hierarchical Methods for Dynamics in Complex Molecular Systems, 10, 107-114, (2012)
A. Monas. Modeling of phase change materials for nonvolatile data storage using GPU simulations. Master Thesis, Ruhr-Universität Bochum, (2012)
F. Otto, E. Payton, J. Frenzel et al. The effectiveness of coincidence site lattice criteria in predicting creep cavitation resistance. Journal of Materials Science, 47, 2915-2927, (2012)
T. Hickel, B. Grabowski, F. Körmann et al. Advancing density functional theory to finite temperatures: methods and applications in steel design. Journal of Physics: Condensed matter, 24, 053202, (2012)
Y. Du, L. Zhang, S.L. Cui et al. Atomic mobilities and diffusivities in Al alloys. Science China - Technological Science, 55, 306-328, (2012)
L. Zhu, M. Friák, A. Dick et al. First-principles study of the thermodynamic and elastic properties of eutectic Fe-Ti alloys. Acta Materialia, 60, 1594-1602, (2012)
P. Söderlind, B. Grabowski, L. Yang et al. High-temperature phonon stabilization of γ-uranium from relativistic first-principles theory. Physical Review B, 85, 060301, (2012)
Y. Gao, N. Zhou, F. Yang et al. P-phase precipitation and its effect on martensitic transformation in (Ni,Pt)Ti shape memory alloys. Acta Materialia, 60, 1514-1527, (2012)
L. Zhang, Y. Du, H.H. Xu et al. Thermodynamic description of the Mn-Si-Zn system. Science China - Technological Science, 55, 475-483, (2012)
V. Arima, M. Iurlo, L. Zoli et al. Toward quantum-dot cellular automata units: thiolated-carbazole linked bisferrocenes. Nanoscale, 4, 813-823, (2012)
D. Holec, M. Friák, J. Neugebauer et al. Trends in the elastic response of binary early transition metal nitrides. Physical Review B, 85, 064101, (2012)
J. Zhang, Y. Wei, T. Sun, A. Hartmaier, et al.. Twin boundary spacing-dependent friction in nanotwinned copper. Physical Review B , 85, 054109, (2012)
J. Zhang, W. Yujie, S. Tao et al. Twin boundary spacing-dependent friction in nanotwinned copper. Physical Review B, 85, 5, (2012)
Y. S. Lin, M. Čák, V. Paidar et al. Why is the slip direction different in different B2 alloys?. Acta Materialia, 60, 881-888, (2012)
C.W. Cho, C. Jungnickel, S. Stolte et al. Determination of LFER descriptors of 30 cations of ionic liquids—progress in understanding their molecular interaction potentials. ChemPhysChem, 13, 780–787, (2012)
B. Schmaling. Determination of plastic material properties on different length scales by indentation techniques and inverse analyses. Ph.D. Thesis, Ruhr-University Bochum, (2012)
D. Korbmacher. Dual scale modeling of hydrogen embrittlement. Master Thesis, Ruhr-University Bochum, (2012)
A. Ma, A. Hartmaier. Scale bridging modeling of plastic deformation and damage initiation in polycrystals. Polycrystalline materials - theoretical and practical aspects, 3-26, (2012)
T. Hammerschmidt, B. Seiser, M. Čák et al. Structural stability of topologically close-packed phases: understanding experimental trends in terms of the electronic structure. Superalloys 2012, 135-142, (2012)
Y. Tang, Y. Du, L. Zhang et al. Thermodynamic description of the Al–Mg–Si system using a new formulation for the temperature dependence of the excess Gibbs energy. Thermochimica Acta, 527, 131-142, (2012)
C. Begau, J. Hua, A. Hartmaier. A novel approach to study dislocation density tensors and lattice-rotation patterns in atomistic simulations. Journal of the Mechanics and Physics of Solids, 60, 711-722, (2012)
S. Brinckmann, D. Mahajan, A. Hartmaier. A scheme to combine molecular dynamics and dislocation dynamics . Modelling and Simulation in Materials Science and Engineering, 20, 045001, (2012)
B. Schmaling, A. Hartmaier. Determination of plastic material properties by analysis of residual imprint geometry of indentation. Journal of Materials Research, 27, 2167-2177, (2012)
F. Otto, G. B. Viswanathan, E. Payton et al. On the effect of grain boundary segregation on creep and creep rupture. Acta Materialia, 60, 2982–2998, (2012)
B. Seiser, T. Hammerschmidt, R. Drautz et al. TCP phase stability in Ni-based superalloys. Proceedings of NATO STO MP AVT 187 'Design, Modelling, Lifing and Validation of Advanced Materials in Extreme Military Environments.', (2012)
2011
X. Pang, Z.Q. Liu, S.Q. Wang et al. Effects of Bi segregation on the tensile properties of Cu/Cu₃Sn(100) interface. Microelectronics Reliability, 51, 2330-5, (2011)
R. Hameed. Fitting of plasticity parameters based on indentatiotion results. Master thesis, (2011)
C. Dai, H.H. Xu, S.Q. Wang et al. Interdiffusivities and atomic mobilities in fcc Cu–Al–Fe alloys. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 35, 556–561, (2011)
B. Grabowski, P. Söderlind, T. Hickel et al. Temperature-driven phase transitions from first principles including all relevant excitations: the fcc-to-bcc transition in Ca. Physical Review B, 84, 214107, (2011)
Y. Peng, Y. Du, L. Zhang et al. Thermodynamic modeling of the C–RE (RE = La, Ce and Pr) systems. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 35, 533–541, (2011)
R. Drautz, D. Pettifor. Valence-dependent analytic bond-order potential for magnetic transition metals. Physical Review B, 84, 214114, (2011)
M. Siewert, M. Gruner, A. Dannenberg et al. Designing shape-memory Heusler alloys from first-principles. Applied Physics Letters, 99, 191904, (2011)
U. Preiss, W. Beichel, A. M. T. Erle et al. Is universal, simple melting point prediction possible?. ChemPhysChem, 12, 2959–2972, (2011)
R. Margine, A. Kolmogorov, M. Reese et al. Development of orthogonal tight-binding models for Ti-C and Ti-N systems. Physical Review B, 84, 155120, (2011)
Y. Du, L. Ismer, J. Rogal et al. First-principles study on the interaction of H interstitials with grain boundaries in α- and γ-Fe. Physical Review B, 84, 144121, (2011)
M. Friák, T. Hickel, B. Grabowski et al. Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications. European Physical Journal Plus, 126, 101, (2011)
S. Brinckmann, R. Sivanesapillai, A. Hartmaier. On the formation of vacancies by edge dislocation dipole annihilation in fatigued copper. International Journal of Fatigue, 33, 1369-1375, (2011)
A. Dick, F. Körmann, T. Hickel et al. Ab initio based determination of thermodynamic properties of cementite including vibronic, magnetic and electronic excitations. Physical Review B, 84, 125101, (2011)
Y. Liu, L. Zhang, Y. Du et al. Atomic mobilities, zero-flux planes and flux reversals in fcc Cu–Fe–Ni alloys. International Journal of Materials Research, 35, 376-383, (2011)
Y. Du, T. J. Lenosky, R. G. Hennig et al. Energy landscape of silicon tetra-interstitials using an optimized classical potential. Physica Status Solidi B, 248, 2050–2055, (2011)
A. Monas. Funktionsweise und Einflüsse auf die mobile Ultrasonic Contact Impedance (UCI)-Härteprüfung. Prakt. Met. Sonderband, 43, 91-96, (2011)
J. Lian, N. Vajragupta, S. Münstermann et al. On application of a damage plasticity model to sheet metal forming of DP steel. Steel Research International Special Edition: 10th International Conference on Technology of Plasticity, Aachen, 901-906, (2011)
N. A. W. Holzwarth, N. D. Lepley, Y. Du. Computer modeling of lithium phosphate and thiophosphate electrolyte materials. Journal of Power Sources, 196, 6870-6876, (2011)
N. Moradi, F. Varnik, I. Steinbach. Contact angle dependence of the velocity of sliding cylindrical drop on flat substrates. Europhysics Letters, 95, 44003, (2011)
L. Bjerg, G. Madsen, B. Iversen. Enhanced thermoelectric properties in zinc antimonides. Chemistry of Materials, 23, 3907-3914, (2011)
J. von Pezold, L. Lymperakis, J. Neugebauer. Hydrogen-enhanced local plasticity at dilute bulk H concentrations: The role of H-H interactions and the formation of local hydrides. Acta Materialia, 59, 2969-2980, (2011)
H. Zheng, D. Wu, S. Xue et al. Martensitic transformation in rapidly solidified Heusler Ni₄₉Mn₃₉Sn₁₂ ribbons. Acta Materialia, 59, 5692-5699, (2011)
L. Ferrighi, G. Madsen, B. Hammer. Self-consistent meta-generalized gradient approximation study of adsorption of aromatic molecules on noble metal surfaces. Journal of Chemical Physics, 135, 084704, (2011)
I. Lopez-Galilea, S. Huth, S. Fries et al. Simulation of the external pressure influence on the micro-structural evolution of a single crystal Ni-based superalloy. Advanced Materials Research, 278, 247-252, (2011)
E. McEniry, G. Madsen, J. Drain et al. Tight-binding simulation of transition-metal alloys. Journal of Physics: Condensed Matter, 23, 276004, (2011)
D. Psiachos, T. Hammerschmidt, R. Drautz. Ab initio study of the modification of elastic properties of alpha-iron by hydrostatic strain and by hydrogen interstitials. Acta Materialia, 59, 4255-4263, (2011)
S. Cui, W. Zhang, L. Zhang et al. Assessment of atomic mobilities in fcc Cu-Ni-Zn alloys. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 35, 231-241, (2011)
B. Grabowski, T. Hickel, J. Neugebauer. Formation energies of point defects at finite temperatures. Physica Status Solidi B, 248, 1295–1308, (2011)
T. Hammerschmidt, G. Madsen, J. Rogal et al. From electrons to materials. Physica Status Solidi B - Basic Solid State Physics, 248, 2213, (2011)
D. Peter, F. Otto, T. Depka et al. High temperature test rig for inert atmosphere miniature specimen creep testing. Materialwissenschaft und Werkstofftechnik, 42, 493-499, (2011)
M. Lodes, A. Hartmaier, M. Göken et al. Influence of dislocation density on the pop-in behavior and indentation size effect in CaF(2) single crystals: Experiments and molecular dynamics simulations. Acta Materialia, 59, 4264-4273, (2011)
M. A. Lodes, A. Hartmaier, M. Göken et al. Influence of dislocation density on the pop-in behavior and indentation size effect in CaF2 single crystals: Experiments and molecular dynamics simulations. Acta Materialia, 59, 4264-4273, (2011)
N. Ahmed, A. Hartmaier. Mechanisms of grain boundary softening and strain-rate sensitivity in deformation of ultrafine-grained metals at high temperatures. Acta Materialia, 59, 4323-4334, (2011)
M. Gross, R. Adhikari, M. Cates et al. Modelling thermal fluctuations in non-ideal fluids with the lattice Boltzmann method. Philosophical Transactions of The Royal Society A, 13, 2274–2282, (2011)
N. Moradi, M. Gross, F. Varnik et al. Morphologies of small droplets on patterned hydrophobic substrates. Modelling and Simulation in Materials Science and Engineering, 19, 45005, (2011)
Y. Schneider, E. Soppa, C. Kohler et al. Numerical and experimental investigations of the global and local behaviour of an Al(6061)/Al2O3 metal matrix composite under low cycle fatigue. Procedia Engineering, 10, 1515–1520, (2011)
T. Krüger, F. Varnik, D. Raabe. Particle stress in suspensions of soft objects. Philosophical Transactions of The Royal Society A, 13, 2414-2421, (2011)
W. Gong, L. Zhang, H. Wei et al. Phase equilibria, diffusion growth and diffusivities in Ni-Al-Pt system using Pt/β-NiAl diffusion couples. Progress in Natural Science: Materials International, 21, 221-226, (2011)
I. Steinbach, O. Shchyglo. Phase-field modelling of microstructure evolution in solids: Perspectives and challenges. Current Opinion in Solid State and Materials Science, 15, 87-92, (2011)
N. Masquelier, H. Zapolsky, W. Lefebvre et al. Precipitation kinetics study of Al – Zr – X(Sc or Ti) alloys by phase-field simulations and atom-probe tomography. Solide State Phenomena, 172-174, 869-874, (2011)
T. Gebhardt, D. Music, M. Ekholm et al. The influence of additions of Al and Si on the lattice stability of fcc and hcp Fe–Mn random alloys. Journal of Physics: Condensed Matter, 23, 246003, (2011)
B. Seiser, T. Hammerschmidt, A. Kolmogorov et al. Theory of structural trends within 4d and 5d transition metal topologically close-packed phases. Physical Review B, 83, 224116, (2011)
K. A. Fichthorn, Y. Tiwary, T. Hammerschmidt et al. Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties. Physical Review B, 83, 195328, (2011)
W. Song, U. Prahl, W. Bleck. Atomic analysis on bainitic reaction in high-carbon steel 100Cr6. 8^th International Symposium on Atomic Level Characterization for New Materials and Devices’11 (ALC’11), 84-86, (2011)
W. Song, U. Prahl, W. Bleck. Atomic scale observation on second phase precipitation in bainite reaction in high carbon steel 100Cr6. 26. Aachener Stahlkolloquium 2011, 29-35, (2011)
A. Abbasi, A. Dick, T. Hickel et al. First-principles investigation of the effect of carbon on the stacking fault energy of Fe–C alloys. Acta Materialia, 59, 3041-3048, (2011)
U. Preiss, S.P. Verevkin, T. Koslowski et al. Going full circle: Phase-transition thermodynamics of ionic liquids. Chemistry - A European Journal, 17, 6508-6517, (2011)
P. Kucharczyk, M. Sharaf, S. Münstermann. Influence of microstructure on fatigue crack growth in structural steel. 26. Aachener Stahlkolloquium 2011, (2011)
C.-W. Cho, U. Preiss, C. Jungnickel et al. Ionic Liquids: Predictions of physicochemical properties with experimental and/or DFT-calculated LFER parameters to understand molecular interactions in solution. The Journal of Physical Chemistry B, 115, 6040-6050, (2011)
P. Uhlmann, F. Varnik, P. Truman et al. Microfluidic emulsion separation-simultaneous separation and sensing by multilayer nanofilm structures. Journal of Physics: Condensed Matter, 23, 184123, (2011)
J. Lian, N. Vajragupta, S. Münstermann. Multiscale modeling of cold formability of DP steel using XFEM and the modified Mohr-Coulomb criterion. Proceeding, 26. Aachener Stahlkolloquium, Aachen, Germany, (2011)
W. Guo, I. Steinbach, C. Somsen et al. On the effect of superimposed external stresses on the nucleation and growth of Ni₄Ti₃ particles: A parametric phase field study. Acta Materialia, 59, 3287-3296, (2011)
G. Madsen, E. McEniry, R. Drautz. Optimized orthogonal tight-binding basis: Application to iron. Physical Review B, 83, 184119, (2011)
A. Udyansky, J. von Pezold, A. Dick et al. Orientational ordering of interstitial atoms and martensite formation in dilute Fe-based solid solutions. Physical Review B, 83, 184112, (2011)
F. Varnik, M. Gross, N. Moradi et al. Stability and dynamics of droplets on patterned substrates: insights from experiments and lattice Boltzmann simulations. Journal of Physics: Condensed Matter, 23, 184112, (2011)
P. Müller-Buschbaum, D. Magerl, R. Hengstler et al. Structure and flow of droplets on solid surfaces. Journal of Physics: Condensed Matter, 23, 184111, (2011)
M. Palumbo, T. Abe, S. Fries et al. First-principles approach to phase stability for a ternary σ phase: Application to Cr-Ni-Re. Physical Review B, 83, 144109, (2011)
F. Otto, J. Frenzel, G. Eggeler. On the evolution of microstructure in oxygen-free high conductivity copper during thermo-mechanical processing using rotary swaging. International Journal of Materials Research, 102, 363-370, (2011)
L. Zhang, I. Steinbach, Y. Du. Phase-field simulation of diffusion couples in the Ni-Al system. International Journal of Materials Research, 102, 371-380, (2011)
W. Song, U. Prahl, W. Bleck et al. Phase-field simulations of baintic phase transformation in 100Cr6. TMS 2011 - 140th Annual Meeting and Exhibition, 417-425, (2011)
F. Körmann, A. Dick, T. Hickel et al. Role of spin quantization in determining the thermodynamic properties of magnetic transition metals. Physical Review B, 83, 165114, (2011)
M. Gross, M. Cates, F. Varnik et al. Langevin theory of fluctuations in the discrete Boltzmann equation. Journal of Statistical Mechanics: Theory and Experiment, 03, 1742-5468, (2011)
J. Pfetzing-Micklich, S. Brinckmann, S.J. Dey et al. Micro-shear deformation of pure copper. Materialwissenschaft und Werkstofftechnik, 42, 219-223, (2011)
F. Otto, J. Frenzel, G. Eggeler. On the influence of small quantities of Bi and Sb on the evolution of microstructure during swaging and heat treatments in copper. Journal of Alloys and Compounds, 509, 4073-4080, (2011)
M. Prechtel, P. Leiva-Ronda, R. Janisch et al. Simulation of fracture in heterogeneous elastic materials with cohesive zone models. International Journal of Fracture, 168, 15-29, (2011)
O. Dezellus, R. Arroyave, S. Fries. Thermodynamic modelling of the Ag-Cu-Ti ternary system. International Journal of Materials Research, 03, 286-294, (2011)
W. Guo, R. Spatschek, I. Steinbach. An analytical study of the static state of multi-junctions in a multi-phase field model. Physica D, 240, 382-388, (2011)
C. Begau, A. Hartmaier, E.P. George et al. Atomistic processes of dislocation generation and plastic deformation during nanoindentation. Acta Materialia, 59, 934-942, (2011)
B. Eidel. Crystal plasticity finite-element analysis versus experimental results of pyramidal indentation into (001) fcc single crystal. Acta Materialia, 59, 1761-1771, (2011)
M. Friák, T. Hickel, F. Körmann et al. Determining the elasticity of materials employing quantum-mechanical approaches: from the electronic ground state to the limits of materials stability. Steel Research International, 82, 86-100, (2011)
A. Bialon, T. Hammerschmidt, R. Drautz et al. Possible routes for synthesis of new boron-rich Fe-B and Fe_1-xCr_xB₄ compounds. Applied Physics Letters, 98, 081901-(1-3), (2011)
J. Zhao, Y. Du, L. Zhang et al. Thermodynamic assessment of the Sn-Sr system supported by first-principles calculations. Thermochimica Acta, 529, 74-79, (2011)
T. Böhme, T. Hammerschmidt, R. Drautz et al. Closing the gap between nano- and macroscale: Atomic interactions vs. macroscopic materials behavior. Thermodynamics - Kinetics of Dynamic Systems, 129-164, (2011)
P. Wang, J. Zhao, Y. Du et al. Experimental investigation and thermodynamic calcualtion of the Fe-Mg-Mn and Fe-Mg-Ni systems. International Journal of Materials Research, 102, 6-16, (2011)
S. Ayodele, F. Varnik, D. Raabe. Lattice Boltzmann study of pattern formation in reaction-diffusion systems. Physical Review E, 83, 14, (2011)
M. Pouya. Lattice-Boltzmann simulation of Gray-Scott model with inhomogeneous reaction rates: Towards applications in vegetation pattern formation. Master Thesis, Ruhr-University Bochum, (2011)
R. Schultz. Mesoscale-modelling of pine tree nanowires. Master Thesis, Ruhr-University Bochum, 1-92, (2011)
M. Gross, N. Moradi, G. Zikos et al. Shear stress in nonideal fluid lattice Boltzmann simulations. Physical Review E, 83, 17701, (2011)
E. Hristova, R. Janisch, R. Drautz et al. Solubility of carbon in α-iron under volumetric strain and close to the Σ5(310)[001] grain boundary: Comparison of DFT and empirical potential methods. Computational Materials Science, 50, 1088-1096, (2011)
X. Pang, Z.Q. Liu, S.Q. Wang et al. First-principles calculations of doped elements on electromigration of Bi. The Chinese Journal of Nonferrous Metals, 21, 875, (2011)
I. Steinbach, M. Plapp. Pearlite revisited. Continuum Mechanics and Thermodynamics, 1, 0935-1175, (2011)
B. Seiser, R. Drautz, D. Pettifor. TCP phase predictions in Ni-based superalloys: Structure maps revisited. Acta Materialia, 59, 749-763, (2011)
2010
N. Ahmed, A. Hartmaier. A two-dimensional dislocation dynamics model of the plastic deformation of polycrystalline metals. Journal of the Mechanics and Physics of Solids, 58, 2054-2064, (2010)
M. Palumbo, T. Abe, C. Kocer et al. Ab initio and thermodynamic study of the Cr-Re system. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 34, 495-503, (2010)
P. Elsternová, M. Friák, H. Fabritius et al. Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite. Acta Biomaterialia, 6, 4506-4512, (2010)
H. Ji, J. Frenzel, Z. Qi et al. An ultrafine nanoporous bimetallic Ag–Pd alloy with superior catalytic activity. CrystEngComm, 12, 4059-4062, (2010)
R. Nazarov, T. Hickel, J. Neugebauer. First-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron. Physical Review B, 82, 224104, (2010)
D. Peter, G. Viswanathan, A. Dlouhy et al. Analysis of local microstructure after shear creep deformation of a fine grained duplex γ-TiAl alloy. Acta Materialia, 58, 6431-6443, (2010)
S. Johnsen, M. Christensen, B. Thomsen et al. Barium dynamics in noble-metal clathrates. Phys. Rev. B, 82, 184303, (2010)
R. Darvishi Kamachali, J. Hua, I. Steinbach et al. Multiscale simulations on the grain growth process in nanostructured materials. International Journal of Materials Research, 11, 1332-1338, (2010)
A. N. Kolmogorov, S. Shah, E. R. Margine et al. New superconducting and semiconducting Fe-B compounds predicted with an ab initio evolutionary search. Physical Review Letters, 105, 217003, (2010)
W. Lechner, J. Rogal, J. Juraszek et al. Nonlinear reaction coordinate analysis in the reweighted path ensemble. Journal of Chemical Physics, 133, 174110, (2010)
J. Rogal, W. Lechner, J. Juraszek et al. The reweighted path ensemble. Journal of Chemical Physics, 133, 174109, (2010)
M. Gross, R. Adhikari, M. Cates et al. Thermal fluctuations in the lattice Boltzmann method for nonideal fluids. Physical Review E, 82, 056714, (2010)
J. Crivello, M. Palumbo, T. Abe et al. Ab initio ternary σ -phase diagram: The Cr–Mo–Re system. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 34, 487-494, (2010)
D. Mahajan, R. Estevez, S. Basu. Ageing and rejuvenation in glassy amorphous polymers. Journal of the Mechanics and Physics of Solids, 58, 1474-1488, (2010)
Z. Zhang, Y. Wang, J. Frenzel. Ancient technology/novel nanomaterials: casting titanium carbide nanowires. CrystEngComm, 12, 2835-2840, (2010)
J. Stausholm-Møller, H. H. Kristoffersen, B. Hinnemann et al. DFT+U study of defects in bulk rutile TiO₂. Journal of Chemical Physics, 133, 144708, (2010)
E. McEniry, Y. Wang, D. Dundas et al. Modelling non-adiabatic processes using correlated electron-ion dynamics. The European Physical Journal B, 77, 305-329, (2010)
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N. Moradi, F. Varnik, I. Steinbach. Roughness-gradient-induced spontaneous motion of droplets on hydrophobic surfaces: A lattice Boltzmann study. Europhysics Letters, 89, 26006, (2010)
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B. Eidel, A. Hartmaier, P. Gumbsch. Application of atomistic simulations for the investigation of fracture processes. Multiscale modelling of plasticity and fracture by means of dislocation mechanics, CISM International Centre for Mechanical Sciences, Courses and Lectures, 522, 1-58, (2010)
J. Hua, A. Hartmaier. Development of a method to determine Burgers vectors from atomistic data. Journal of Physics: Conference Series, 240, 012010, (2010)
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2009
P. K. Galenko, S. Reutzel, D. M. Herlach et al. Dendritic solidification in undercooled Ni-Zr-Al melts: experiments and modeling. Acta Materialia, 57, 6166-6175, (2009)
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C. Colinet, J. C. Tedenac, S. Fries. Structural stability of intermetallic phases in the Sn Ti system. Calphad - Experimental and Computational investigation of intermetallic systems: A Special Issue Dedicated to Prof. Riccardo Ferro, 33, 250-259, (2009)
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W. Bleck, K. Imlau, K. Phiu-On. Gefüge und mechanische Eigenschaften von kalt umformbaren Stählen mit TWIP/TRIP-Effekt. 9. Tagung Gefüge und Bruch, Leoben, 125-138, (2009)
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C. Kords. Leistungssteigerung beim trochoiden Fräsen durch Optimierung der mikroskopischen und makroskopischen Eingriffsbedingungen. Master Thesis, RWTH Aachen, (2009)
V. Uthaisangsuk, U. Prahl, W. Bleck. Microstructure based failure analysis of multiphase steels using damage mechanics modeling. TMS 2009, 138^th Annual Meeting & Exhibition, Supplemental Proceedings, Materials Characterization, Computation and Modeling, 2, 335-343, (2009)
M. Fischer, F. Gerdemann, W. Bleck. Object based quantitative analysis of complex multiphase microstructures in steel. EPD Congress 2009, TMS 2009, San Francisco (CA), 101-109, (2009)
W. Bleck. Quantum mechanics guided design of new Fe based materials. Proceedings of the Workshop on High Mn Steels, Pohang, 1, 1-39, (2009)
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2008
W.A. Counts, M. Friák, C.C. Battaile et al. A comparison of polycrystalline elastic properties computed by analytic homogenization schemes and FEM. Physica Status Solidi b, 245, 2630 - 2635, (2008)
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T. Qin, R. Drautz, D. G. Pettifor. Equation of state for transition metals. Physical Review B, 77, 220103,1-4, (2008)
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D. Rupp, X. Zeng, S.M. Weygand et al. Loading rate dependence of the fracture toughness of polycrystalline tungsten in the brittle and semi-brittle regime: experiments and modelling. Proceedings of 17^th European Conference on Fracture (ECF17), 667, (2008)
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