Journal Article (199)
61.
Journal Article
100 (10), 104110 (2019)
Ab initio based method to study structural phase transitions in dynamically unstable crystals, with new insights on the β to ω transformation in titanium. Physical Review B 62.
Journal Article
3, 084407 (2019)
Ab initio phase stabilities of Ce-based hard magnetic materials and comparison with experimental phase diagrams. Physical Review Materials 63.
Journal Article
100 (2), 024303 (2019)
Fast anharmonic free energy method with an application to vacancies in ZrC. Physical Review B 64.
Journal Article
65, pp. 79 - 85 (2019)
An insight into using DFT data for Calphad modeling of solid phases in the third generation of Calphad databases, a case study for Al. Calphad 65.
Journal Article
163, pp. 24 - 36 (2019)
pyiron: An integrated development environment for computational materials sciences. Computational Materials Science 66.
Journal Article
161, pp. 209 - 214 (2019)
Interstitial atom ordering in fcc-based Ni4X with X = N and C. Computational Materials Science 67.
Journal Article
27 (2), 025007 (2019)
Transferability of interatomic potentials for molybdenum and silicon. Modelling and Simulation in Materials Science and Engineering 68.
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 69.
Journal Article
98, 224106 (2018)
Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni. Physical Review B 70.
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 71.
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 72.
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 73.
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 74.
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 75.
Journal Article
6 (8), pp. 1429 - 1447 (2018)
Coupling Phenomena in Magnetocaloric Materials. Energy Technology 76.
Journal Article
2 (7), 073801 (2018)
Precipitate-induced nonlinearities of diffusion along grain boundaries in Al-based alloys. Physical Review Materials 77.
Journal Article
97 (21), 214106 (2018)
Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni. Physical Review B 78.
Journal Article
97 (22), 224102 (2018)
Adaptive modulation in the Ni2Mn1.4In0.6 magnetic shape-memory Heusler alloy. Physical Review B 79.
Journal Article
8 (6), 430, pp. 1 - 16 (2018)
Multiscale Modelling of Hydrogen Transport and Segregation in Polycrystalline Steels. Metals 80.
Journal Article
148, pp. 249 - 259 (2018)
Calculating free energies of point defects from ab initio. Computational Materials Science