Publications
Journal Article (48)
1.
Journal Article
96 (22), 224202 (2017)
Efficient approach to compute melting properties fully from ab initio with application to Cu. Physical Review B 2.
Journal Article
8 (1), 1006, pp. 1 - 10 (2017)
Robust Bain distortion in the premartensite phase of a platinum-substituted Ni2MnGa magnetic shape memory alloy. Nature Communications 3.
Journal Article
Impact of Co and Fe doping on the martensitic transformation and the magnetic properties in Ni–Mn-based Heusler alloys. Physica Status Solidi B, 1700455 , pp. 1 - 7 (2017)
4.
Journal Article
96 (19), 195417 (2017)
Phonon thermal conductivity of scandium nitride for thermoelectrics from first-principles calculations and thin-film growth. Physical Review B 5.
Journal Article
140, pp. 433 - 442 (2017)
Crystal structures of Fe4C vs. Fe4N analysed by DFT calculations: Fcc-based interstitial superstructures explored. Acta Materialia 6.
Journal Article
140, pp. 258 - 273 (2017)
Strengthening and strain hardening mechanisms in a precipitation-hardened high-Mn lightweight steel. Acta Materialia 7.
Journal Article
121 (41), pp. 22680 - 22689 (2017)
First-Principles study of intrinsic defects in ammonia borane. The Journal of Physical Chemistry C 8.
Journal Article
139 (41), pp. 14360 - 14363 (2017)
Operando Phonon Studies of the Protonation Mechanism in Highly Active Hydrogen Evolution Reaction Pentlandite Catalysts. Journal of the American Chemical Society 9.
Journal Article
96 (10), 104306 (2017)
Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN. Physical Review B 10.
Journal Article
96 (9), 094521 (2017)
Electronic properties, low-energy Hamiltonian, and superconducting instabilities in CaKFe4As4. Physical Review B 11.
Journal Article
7, 10458 (2017)
A rare-earth free magnesium alloy with improved intrinsic ductility. Scientific Reports 12.
Journal Article
136, pp. 262 - 270 (2017)
Ab initio assisted design of quinary dual-phase high-entropy alloys with transformation-induced plasticity. Acta Materialia 13.
Journal Article
20 (7), pp. 335 - 337 (2017)
100 years public–private partnership in metallurgical and materials science research. Materials Today 14.
Journal Article
1 (3), 033610 (2017)
Thermomechanical response of NiTi shape-memory nanoprecipitates in TiV alloys. Physical Review Materials 15.
Journal Article
96 (5), 054105, pp. 1 - 6 (2017)
Effect of Pt substitution on the magnetocrystalline anisotropy of Ni2MnGa: A competition between chemistry and elasticity. Physical Review B 16.
Journal Article
375 (2098), 20160402 (2017)
Hydrogen behaviour at twist {110} grain boundaries in alpha-Fe. Philosophical Transactions: Mathematical, Physical and Engineering Sciences 17.
Journal Article
96 (1), 014437 (2017)
Magnetic properties of the CrMnFeCoNi high-entropy alloy. Physical Review B 18.
Journal Article
96 (2), 024202 (2017)
First-principles prediction of stabilities and instabilities of compounds and alloys in the ternary B-As-P system. Physical Review B 19.
Journal Article
7 (7), 264 (2017)
The role of kappa carbides as hydrogen traps in high-Mn steels. Metals 20.
Journal Article
29 (4), pp. 895 - 911 (2017)
Modelling of grain boundary dynamics using amplitude equations. Continuum Mechanics and Thermodynamics