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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)
P. Huang. Molecular dynamic simulations of Si surfaces and growth. Master Thesis, Ruhr-Univerisität Bochum, (2023)
M. Bruns. Simulating and characterizing cryogenic thermal cycling of a model glass former via molecular dynamics simulations. PhD Thesis, Ruhr Universität Bochum, (2023)
D. Gaertner, J. Kundin, I. Steinbach et al. Tracer diffusion under a concentration gradient: a pathway for a consistent development of mobility databases in multicomponent alloys. Journal of Alloys and Compounds, 930, 167301, (2023)