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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)
- 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)
- R. Stern, G. Madsen. Ab initio investigation of the anomalous phonon softening in FeSi. Physical Review B, 94, 144304, (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)
- 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)
- 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)
- S. Schreiber. Simulation of plastic deformation in α-FeC with analytic bond-order potentials. PhD Thesis, Ruhr-Universität Bochum, (2016)
- V. Paidar, M. Čák. Three types of dislocation core structure in B2 alloys. Intermetallics, 73, 21-25, (2016)
- A. Bialon, T. Hammerschmidt, R. Drautz. Three-parameter crystal-structure prediction for sp-d‐valent compounds. Chemistry of Materials, 28, 2550-2556, (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)
- 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)
- 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)
- H. Hajiyani. Mechanical and electrochemical properties of mixed transition metal oxides in cathode materials. PhD Thesis, Ruhr-Universität Bochum, (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)
- 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)