Journal Article (199)
121.
Journal Article
100, pp. 90 - 97 (2015)
Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one. Acta Materialia 122.
Journal Article
99, pp. 281 - 289 (2015)
Structural transformations among austenite, ferrite and cementite in Fe–C alloys: A unified theory based on ab initio simulations. Acta Materialia 123.
Journal Article
107 (14), 142404 (2015)
“Treasure maps” for magnetic high-entropy-alloys from theory and experiment. Applied Physics Letters 124.
Journal Article
17 (9), 093009 (2015)
Rapid theory-guided prototyping of ductile Mg alloys: from binary to multi-component materials. New Journal of Physics 125.
Journal Article
252 (9), pp. 1907 - 1924 (2015)
Importance of coordination number and bond length in titanium revealed by electronic structure investigations. Physica Status Solidi B 126.
Journal Article
91 (21), 214311 (2015)
Improved method of calculating ab initio high-temperature thermodynamic properties with application to ZrC. Physical Review B 127.
Journal Article
119 (21), pp. 11438 - 11446 (2015)
Ab Initio Nonequilibrium Thermodynamic and Transport Properties of Ultrafast Laser Irradiated 316L Stainless Steel. The Journal of Physical Chemistry C 128.
Journal Article
91 (20), 201103 (2015)
Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au. Physical Review B 129.
Journal Article
114 (19), 195901 (2015)
Understanding anharmonicity in fcc Materials: From its origin to ab initio strategies beyond the quasiharmonic approximation. Physical Review Letters 130.
Journal Article
9 (5), pp. 321 - 325 (2015)
Interplay of strain and interdiffusion in Heusler alloy bilayers. Physica Status Solidi (RRL) - Rapid Research Letters 131.
Journal Article
67 (1), pp. 120 - 128 (2015)
ICME for Crashworthiness of TWIP Steels: From Ab Initio to the Crash Performance. JOM 132.
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 133.
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 134.
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 135.
Journal Article
90 (18), 184102 (2014)
Structural stability and thermodynamics of CrN magnetic phases from ab initio calculations and experiment. Physical Review B 136.
Journal Article
113 (16), 165503 (2014)
Temperature dependent magnon-phonon coupling in bcc Fe from theory and experiment. Physical Review Letters 137.
Journal Article
76, pp. 94 - 105 (2014)
Designing Heusler nanoprecipitates by elastic misfit stabilization in Fe–Mn maraging steels. Acta Materialia 138.
Journal Article
26 (33), 335401 (2014)
Reliability evaluation of thermophysical properties from first-principles calculations. Journal of Physics: Condensed Matter 139.
Journal Article
75, pp. 147 - 155 (2014)
Impact of nanodiffusion on the stacking fault energy in high-strength steels. Acta Materialia 140.
Journal Article
66 (8), pp. 1399 - 1405 (2014)
Ab initio based understanding of the segregation and diffusion mechanisms of hydrogen in steels. JOM