Journal Article (213)
81.
Journal Article
27 (2), 025007 (2019)
Transferability of interatomic potentials for molybdenum and silicon. Modelling and Simulation in Materials Science and Engineering 82.
Journal Article
147, pp. 464 - 511 (2019)
Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys. Materials Characterization 83.
Journal Article
98, 224106 (2018)
Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni. Physical Review B 84.
Journal Article
161, pp. 412 - 419 (2018)
Dislocation slip transmission through a coherent Σ3{111} copper twin boundary: Strain rate sensitivity, activation volume and strength distribution function. Acta Materialia 85.
Journal Article
8 (1), 9147 (2018)
Role of disorder when upscaling magnetocaloric Ni–Co–Mn–Al Heusler alloys from thin films to ribbons. Scientific Reports 86.
Journal Article
121 (12), 125902 (2018)
Anomalous Phonon Lifetime Shortening in Paramagnetic CrN Caused by Spin-Lattice Coupling: A Combined Spin and Ab Initio Molecular Dynamics Study. Physical Review Letters 87.
Journal Article
2 (9), 093606 (2018)
110 planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials. Physical Review Materials 88.
Journal Article
20 (9), 655 (2018)
Impact of chemical fluctuations on stacking fault energies of CrCoNi and CrMnFeCoNi high entropy alloys from first principles. Entropy 89.
Journal Article
6 (8), pp. 1429 - 1447 (2018)
Coupling Phenomena in Magnetocaloric Materials. Energy Technology 90.
Journal Article
2 (7), 073801 (2018)
Precipitate-induced nonlinearities of diffusion along grain boundaries in Al-based alloys. Physical Review Materials 91.
Journal Article
97 (21), 214106 (2018)
Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni. Physical Review B 92.
Journal Article
97 (22), 224102 (2018)
Adaptive modulation in the Ni2Mn1.4In0.6 magnetic shape-memory Heusler alloy. Physical Review B 93.
Journal Article
8 (6), 430, pp. 1 - 16 (2018)
Multiscale Modelling of Hydrogen Transport and Segregation in Polycrystalline Steels. Metals 94.
Journal Article
148, pp. 249 - 259 (2018)
Calculating free energies of point defects from ab initio. Computational Materials Science 95.
Journal Article
150, pp. 53 - 58 (2018)
Ab initio simulation of hydrogen-induced decohesion in cementite-containing microstructures. Acta Materialia 96.
Journal Article
97 (14), 140506 (2018)
Pressure effects on the electronic properties of the undoped superconductor ThFeAsN. Physical Review B 97.
Journal Article
4 (1), 7 (2018)
Temperature-dependent phonon spectra of magnetic random solid solutions. npj Computational Materials 98.
Journal Article
2, 023804, pp. 1 - 6 (2018)
Tetragonal fcc-Fe induced by κ-carbide precipitates: Atomic scale insights from correlative electron microscopy, atom probe tomography, and density functional theory. Physical Review Materials 99.
Journal Article
96 (22), 224202 (2017)
Efficient approach to compute melting properties fully from ab initio with application to Cu. Physical Review B 100.
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