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2016
J. Wang. Structural transformations in Fe-C alloys: Atomistic modeling of grain boundaries and segregation in α iron. PhD Thesis, Ruhr-Universität Bochum, (2016)
A. K. Vatti. An ab initio study of muscovite mica and formation energy of ions in liquid water. PhD Thesis, Ruhr-Universität Bochum, (2016)
I. Roslyakova, B. Sundman, H. Dette et al. Modeling of Gibbs energies of pure elements down to 0 K using segmented regression. CALPHAD Journal, 55, 165-180, (2016)
M. Vaidya, S. Trubel, B. S. Murty et al. Ni tracer diffusion in CoCrFeNi and CoCrFeMnNi high entropy alloys. Journal of Alloys and Compounds, 688, 994-1001, (2016)
P. Schaffnit, C. Stallybrass, H. Schaar et al. Phase field modeling of the phase transformation in the coarse-grained heat-affected zone of large diameter linepipes. Mathematical Modelling of Weld Phenomena 11, 11, 123-134, (2016)
U. Krupp, A. Giertler, M. Söker et al. The influence of microstructure heterogeneities on the very high cycle fatigue behavior of duplex stainless steel. Solid State Phenomena, 258, 255-258, (2016)
B. Sundman, U. Kattner, C. Sigli et al. The OpenCalphad thermodynamic software interface. Computational Materials Science, 125, 188-196, (2016)
D. Sopu, J. Rogal, R. Drautz. Thermodynamic and kinetic solid-liquid interface properties from transition path sampling. The Journal of Chemical Physics, 145, 244703, (2016)
T. Chakraborty, J. Rogal, R. Drautz. Unraveling the composition dependence of the martensitic transformation temperature: A first-principles study of Ti-Ta alloys. Physical Review B, 94, 224104, (2016)
A. Ma, A. Hartmaier. A crystal plasticity smooth-particle hydrodynamics approach and its application to equalchannel angular pressing simulation. Modelling and Simulation in Materials Science and Engineering, 24, 085011, (2016)
S. Bhattacharya, G. Madsen. A novel p-type half-Heusler from high-throughput transport and defect calculations. Journal of Materials Chemistry C, 4, 11261-11268, (2016)
F. Kazemi. Effect of boron additions during dendritic solidification on the microstructure and mechanical properties. Master Thesis, Ruhr-Universität Bochum, (2016)
H. Heyn. Molecular Dynamics Simulation of nanoindentation of cc and bcc systems: Influence of hydrogen on vacancies. Master Thesis, Ruhr-Universität Bochum, (2016)
H. Hassan, F. Maqbool, A. Güner et al. Springback prediction and reduction in deep drawing under influence of unloading modulus degradation. International Journal of Material Forming, 9, 619–633, (2016)
R. Stern, G. Madsen. Ab initio investigation of the anomalous phonon softening in FeSi. Physical Review B, 94, 144304, (2016)
R. Scholz, R.-M. Mittendorf, J. Engels et al. Direction-dependent mechanical characterization of cellulose-based composite vulcanized fiber. Materials Testing, 58, 813-817, (2016)
P.A.T. Olsson, M. Mrovec, M. Kroon. First principles characterisation of brittle transgranular fracture of titanium hydrides. Acta Materialia, 118, 362-373, (2016)
E. Borukhovich, M. Boeff, A. Monas et al. Full-field simulation of solidification and forming of polycrystals. MATEC Web of Conferences, 80, 02014, (2016)
Y. Lin, M. Mrovec, V. Vitek. Importance of inclusion of the effect of s electrons into bond-order potentials for transition bcc metals with d-band mediated bonding. Modelling and Simulation in Materials Science and Engineering, 24, 085001, (2016)
M. Kulosa. Modellierung der elastischen und thermischen Eigenschaften sowie des Schädigungsverhaltens poröser partikelbasierter Keramiken. PhD Thesis, Ruhr-Universität Bochum, (2016)
J. Hiebeler, K. Khlopkov, O. Shchyglo et al. Modelling of flow behaviour and dynamic recrystallization during hot deformation of MS-W 1200 using the phase field framework. MATEC Web of Conferences, 80, 01003, (2016)
G. Du. Phase-field simulation of lath martensite in low-carbon steel. PhD Thesis, Ruhr-Universität Bochum, (2016)
A. Monas. Phase-field simulation of morphology evolution during eutectic solidification. PhD Thesis, Ruhr-Universität Bochum, (2016)
R. Sivanesapillai, N. Falkner, A. Hartmaier et al. A CSF-SPH method for simulating drainage and imbibition at pore-scale resolution while tracking interfacial areas. Advances in Water Resources, 1, 212-234, (2016)
M. Bilal. Growth kinetics and coherency loss from θ´ to θ in Al-Cu alloy: A phase-field study. Master Thesis, Ruhr-Universität Bochum, (2016)
X. Zhang, T. Hickel, J. Rogal et al. Interplay between interstitial displacement and displacive lattice transformations. Physical Review B, 94, 104109, (2016)
R. Hameed. Micromechanical modeling of strength of tempered martensitic steels based on crystal plasticity. PhD Thesis, Ruhr-Universität Bochum, (2016)
N. Alemayehu, I. Steinbach. Phase field modeling of intercalation kinetics: A finite interface dissipation approach. MRS Communications, 6, 270-282, (2016)
T. Hammerschmidt, J. Koßmann, C. Zenk et al. The role of local chemical composition for TCP phase precipitation in Ni-base and Co-base superalloys. Superalloys 2016: Proceedings of the 13th International Symposium on Superalloys, 89-96, (2016)
C. Zenk, S. Neumeier, M. Kolb et al. The role of the base element in γ-strengthened cobalt/nickel-base superalloys. Superalloys 2016: Proceedings of the 13th International Symposium on Superalloys, 971-980, (2016)
O. Shchyglo, T. Hammerschmidt, M. Čák et al. Atomistically informed extended Gibbs energy description for phase-field simulation of tempering of martensitic steel. Materials, 9, 669, (2016)
J. Wang, R. Janisch, G. Madsen et al. First-principles study of carbon segregation in bcc iron symmetrical tilt grain boundaries. Acta Materialia, 115, 259-268, (2016)
V. Bhogireddy. Liquid metal induced grain boundary embrittlement: A multi-scale study. PhD Thesis, Ruhr-Universität Bochum, (2016)
M. Hassani, P. Engels, D. Raabe et al. Localized plastic deformation in a model metallic glass: A survey of free volume and local force distributions. Journal of Statistical Mechanics: Theory and Experiment, 2016, 084006, (2016)
E. Borukhovich, G. Du, M. Stratmann et al. Microstructure design of tempered martensite by atomistically informed full-field simulation: From quenching to fracture. Materials, 9, 673, (2016)
C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz et al. Efficient parallelization of analytic bond-order potentials for large-scale atomistic simulations. Computer Physics Communications, 204, 64-73, (2016)
R. Stern, B. Dongre, G. Madsen. Extrinsic doping of the half-Heusler compounds. Nanotechnology, 27, 334002, (2016)
J. Leuthold, G. Reglitz, M. Wegner et al. Local texture-microstructure correlation due to deformation localization in ECAP-processed nickel. Materials Science and Engineering A, 669, 196-204, (2016)
S. Bhattacharya, R. Chmielowski, G. Dennler et al. Novel ternary sulfide thermoelectric materials from high throughput transport and defect calculations. Journal of Materials Chemistry A, 4, 11086-11093, (2016)
P. Camargos Macieira. Simulation of the microstructure evolution during hot rolling of VDM® alloy 718. Master Thesis, Ruhr-Universität Bochum, (2016)
G. Sutmann. Green’s function enriched Poisson solver for electrostatics in many-particle systems. Proceedings of the International Conference on Numerical Analysis and Applied Mathematics, 1738, 480092, (2016)
M. Schröder. Lattice dynamics in hybrid-perovskites. Master Thesis, Ruhr-Universität Bochum, (2016)
S. Schreiber. Simulation of plastic deformation in α-FeC with analytic bond-order potentials. PhD Thesis, Ruhr-Universität Bochum, (2016)
S. Abbas. Size effect in mechanical properties of multilayered material by accumulative roll bonding. Master Thesis, Ruhr-Universität Bochum, (2016)
V. Paidar, M. Čák. Three types of dislocation core structure in B2 alloys. Intermetallics, 73, 21-25, (2016)
A. Subramanyam. A first principles study of effects of manganese on hydrogen embrittlement of a carbon segregated E5 (310)[00]) grain boundary in α iron. Master Thesis, Ruhr-Universität Bochum, (2016)
D. Di Stefano, R. Nazarov, T. Hickel et al. First-principles investigation of hydrogen interaction with TiC precipitates in α-Fe. Physical Review B, 93, 184108, (2016)
A. Breidi, S. Fries, M. Palumbo et al. First-principles modeling of energetic and mechanical properties of Ni–Cr, Ni–Re and Cr–Re random alloys. Computational Materials Science, 117, 45-53, (2016)
M. Boeff. Micromechanical modelling of fatigue crack initiation and growth. PhD Thesis, Ruhr-Universität Bochum, (2016)
R. Sivanesapillai. Pore-scale study of non-Darcian fluid flow in porous media using smoothed-particle hydrodynamics. PhD Thesis, Ruhr-Universität Bochum, (2016)
I. Binkowski, J. Horbach, S. Divinski et al. Shear band relaxation in a deformed bulk metallic glass. Acta Materialia, 109, 330-340, (2016)
A. Breidi, S. Fries, A. Ruban. Ideal compressive strength of fcc Co, Ni, and Ni-rich alloys along the ⟨001⟩ direction: A first-principles study. Physical Review B, 93, 144106, (2016)
B. Reinholz, S. Brinckmann, A. Hartmaier et al. Influence of the twin microstructure on the mechanical properties in magnetic shape memory alloys. Acta Materialia, 108, 197-206, (2016)
R. Halver, G. Sutmann. Multi-threaded construction of neighbour lists for particle systems in OpenMP. Parallel Processing and Applied Mathematics, 9574, 153-165, (2016)
K. Cheng, L. Zhang, C. Schwarze et al. Phase-field simulation of liquid phase migration in the WC–Co system during liquid phase sintering. International Journal of Materials Research, 107, 309-314, (2016)
A. Bialon, T. Hammerschmidt, R. Drautz. Three-parameter crystal-structure prediction for sp-d‐valent compounds. Chemistry of Materials, 28, 2550-2556, (2016)
E. Turchenko. Automated data proceeding and its application to creep experiments. Master Thesis, Ruhr-Universtität Bochum, (2016)
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)