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Journal Article (76)
1.
Journal Article
187 (11), 110065 (2021)
A fully automated approach to calculate the melting temperature of elemental crystals. Computational Materials Science 2.
Journal Article
192, 108716 (2020)
Design of a dual-phase hcp-bcc high entropy alloy strengthened by ω nanoprecipitates in the Sc–Ti–Zr–Hf–Re system. Materials and Design 3.
Journal Article
101 (14), 144108 (2020)
Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: Application to Al and magnetic Ni. Physical Review B 4.
Journal Article
4 (2), 023608 (2020)
Correlation analysis of strongly fluctuating atomic volumes, charges, and stresses in body-centered cubic refractory high-entropy alloys. Physical Review Materials 5.
Journal Article
128 (15), 0025310 (2020)
Frontiers in atomistic simulations of high entropy alloys. Journal of Applied Physics 6.
Journal Article
123 (23), 235501 (2019)
Phonon Lifetimes throughout the Brillouin Zone at Elevated Temperatures from Experiment and Ab Initio. Physical Review Letters 7.
Journal Article
5 (1), 80 (2019)
Ab initio vibrational free energies including anharmonicity for multicomponent alloys. npj Computational Materials 8.
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 9.
Journal Article
166, pp. 134 - 138 (2019)
Basal slip in laves phases: The synchroshear dislocation. Scripta Materialia 10.
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 11.
Journal Article
98, 224106 (2018)
Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni. Physical Review B 12.
Journal Article
4 (1), 64 (2018)
A machine learning approach to model solute grain boundary segregation. npj Computational Materials 13.
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 14.
Journal Article
3, 900 (2018)
GB code: A grain boundary generation code. The Journal of Open Access Software 15.
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 16.
Journal Article
97 (21), 214106 (2018)
Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni. Physical Review B 17.
Journal Article
Self-reduction for protection of metallic materials. Chernye Metally (6), pp. 37 - 38 (2018)
18.
Journal Article
148, pp. 249 - 259 (2018)
Calculating free energies of point defects from ab initio. Computational Materials Science 19.
Journal Article
2 (4), 043601 (2018)
Migration mechanisms of a faceted grain boundary. Physical Review Materials 20.
Journal Article
2 (3), 030601 (2018)
Impact of asymmetric martensite and austenite nucleation and growth behavior on the phase stability and hysteresis of freestanding shape-memory nanoparticles. Physical Review Materials