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2018
- M. Grabowski, J. Rogal, R. Drautz. Kinetic Monte Carlo simulations of vacancy diffusion in nondilute Ni-X (X = Re, W, Ta) alloys. Physical Review Materials, 2, 123403, (2018)
- A. G. Kiiamov, Y. Lysogorskiy, F. G. Vagizov et al. Vibrational properties and magnetic specific heat of the covalent chain antiferromagnet RbFeSe2. Physical Review B, 98, 214411, (2018)
- J. Jenke, A. Subramanyam, M. Densow et al. Electronic structure based descriptor for characterizing local atomic environments. Physical Review B, 98, 144102, (2018)
- G. Díaz Leines, J. Rogal. Maximum likelihood analysis of reaction coordinates during solidification in Ni. The Journal of Physical Chemistry B, 122, 10934-10942, (2018)
- M. Markl, A. Müller, N. Ritter et al. Development of single-crystal Ni-base superalloys based on multi-criteria numerical optimization and efficient use of refractory elements. Metallurgical and Materials Transactions A, 49, 4134-4145, (2018)
- J. Möller, M. Mrovec, I. Bleskov et al. {110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials. Physical Review Materials, 2, 093606, (2018)
- S. Starikov, M. Korneva. Description of phase transitions through accumulation of point defects: UN, UO2 and UC. Journal of Nuclear Materials, 510, 373-381, (2018)
- A. Ferrari, A. Paulsen, J. Frenzel et al. Unusual composition dependence of transformation temperatures in Ti-Ta-X shape memory alloys. Physical Review Materials, 2, 073609, (2018)
- C. Hüter, P. Shanthraj, E. McEniry et al. Multiscale modelling of hydrogen transport and segregation in polycrystalline steels. Metals, 8, 430, (2018)
- D. Smirnova, S. Starikov, I. S. Gordeev . Evaluation of the structure and properties for the high-temperature phase of zirconium from the atomistic simulations. Computational Materials Science, 152, 51–59, (2018)
- E. McEniry, T. Hickel, J. Neugebauer. Ab initio simulation of hydrogen-induced decohesion in cementite-containing microstructures. Acta Materialia, 150, 53-58, (2018)
- R. Stern, T. Wang, J. Carrete et al. Influence of point defects on the thermal conductivity in FeSi. Physical Review B, 97, 195201, (2018)
- A. Katre, J. Carrete, T. Wang et al. Phonon transport unveils the prevalent point defects in GaN. Physical Review Materials, 2, 050602, (2018)
- J. Albina, A. Marusczyk, T. Hammerschmidt et al. Finite-temperature property-maps of Li-Mn-Ni-O cathode materials from ab initio calculations. Journal of Materials Chemistry A, 6, 5687-5694, (2018)
- D. Edström, D. Sangiovanni, L. Hultman et al. Elastic properties and plastic deformation of TiC- and VC-based pseudobinary alloys. Acta Materialia, 144, 376-385, (2018)
- D. Sangiovanni, A. B. Mei, D. Edström et al. Effects of surface vibrations on interlayer mass transport: Ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands. Physical Review B, 97, 035406, (2018)
- J. Wang, G. Madsen, R. Drautz. Grain boundaries in bcc-Fe: A density-functional theory and tight-binding study. Modelling and simulation in materials science and engineering, 26, 025008, (2018)