Publications
Journal Article (16)
1.
Journal Article
35 (31), pp. 2239 - 2244 (2014)
Impact of Mn on the solution enthalpy of hydrogen in austenitic Fe–Mn alloys: A first-principles study. Journal of Computational Chemistry 2.
Journal Article
95, pp. 280 - 287 (2014)
A generalized plane-wave formulation of k · p formalism and continuum-elasticity approach to elastic and electronic properties of semiconductor nanostructures. Computational Materials Science 3.
Journal Article
35 (6), pp. 695 - 700 (2014)
Ab Initio Predicted Impact of Pt on Phase Stabilities in Ni–Mn–Ga Heusler alloys. Journal of Phase Equilibra and Diffusion 4.
Journal Article
90 (18), 184102 (2014)
Structural stability and thermodynamics of CrN magnetic phases from ab initio calculations and experiment. Physical Review B 5.
Journal Article
113 (16), 165503 (2014)
Temperature dependent magnon-phonon coupling in bcc Fe from theory and experiment. Physical Review Letters 6.
Journal Article
76, pp. 94 - 105 (2014)
Designing Heusler nanoprecipitates by elastic misfit stabilization in Fe–Mn maraging steels. Acta Materialia 7.
Journal Article
26 (33), 335401 (2014)
Reliability evaluation of thermophysical properties from first-principles calculations. Journal of Physics: Condensed Matter 8.
Journal Article
75, pp. 147 - 155 (2014)
Impact of nanodiffusion on the stacking fault energy in high-strength steels. Acta Materialia 9.
Journal Article
66 (8), pp. 1399 - 1405 (2014)
Ab initio based understanding of the segregation and diffusion mechanisms of hydrogen in steels. JOM 10.
Journal Article
89 (17), 179901 (2014)
Erratum: Spin-wave method for the total energy of paramagnetic state (Phys. Rev. B (2012) 85 (174407)). Physical Review B 11.
Journal Article
87, pp. 274 - 282 (2014)
Influence of the dislocation core on the glide of the ½<111>{110} edge dislocation in bcc-iron: An embedded atom method study. Computational Materials Science 12.
Journal Article
89 (14), 144108 (2014)
Ab initio study of H-vacancy interactions in fcc metals: Implications for the formation of superabundant vacancies. Physical Review B 13.
Journal Article
86 (1), 253 (2014)
First-principles calculations for point defects in solids. Reviews of Modern Physics 14.
Journal Article
4 (1), 011018 (2014)
Breakdown of the Arrhenius law in describing vacancy formation energies: The importance of local anharmonicity revealed by Ab initio thermodynamics. Physical Review X 15.
Journal Article
251 (1), pp. 53 - 80 (2014)
Lambda transitions in materials science: Recent advances in CALPHAD and first-principles modelling. Physica Status Solidi B 16.
Journal Article
251 (1), pp. 97 - 129 (2014)
Perspectives on point defect thermodynamics. Physica Status Solidi B Conference Paper (1)
17.
Conference Paper
592-593, pp. 335 - 341. 7th International Conference on Materials Structure and Micromechanics of Fracture (MSMF 7), Brno, Czech Republic, July 01, 2013 - July 03, 2013. (2014)
Quantum-mechanical study of single-crystalline and polycrystalline elastic properties of Mg-substituted calcite crystals. In: Key Engineering Materials, Vol. Talk (27)
18.
Talk
Understanding complex materials at finite temperatures by ab inito methods. Colloquium at Institut für Materialwissenschaft, Universtität Stuttgart, Stuttgart, Germany (2014)
19.
Talk
Atomistic study of dislocation mobility and obstacle hardening in bcc-Fe: versatility of embedded atom method potentials. MMM2014, 7th International Conference on Multiscale Materials Modeling
, Berkeley, CA, USA (2014)
20.
Talk
Designing bulk nanostructured high manganese steels by intregrating advanced characteriation and ab initio modeling. 2nd International Conference on High Manganese Steels - HMnS 2014, Aachen, Germany (2014)