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Atomic scale configuration of planar defects in the Nb-rich C14 Laves phase NbFe2. Acta Materialia 22.
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128 (15), 0025310 (2020)
Frontiers in atomistic simulations of high entropy alloys. Journal of Applied Physics 23.
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Mechanism of collective interstitial ordering in Fe–C alloys. Nature Materials (2020)
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123 (23), 235501 (2019)
Phonon Lifetimes throughout the Brillouin Zone at Elevated Temperatures from Experiment and Ab Initio. Physical Review Letters 25.
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3 (11), 113603 (2019)
Impact of interstitial C on phase stability and stacking-fault energy of the CrMnFeCoNi high-entropy alloy. Physical Review Materials 26.
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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 27.
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Ab initio phase stabilities of Ce-based hard magnetic materials and comparison with experimental phase diagrams. Physical Review Materials 28.
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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 29.
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pyiron: An integrated development environment for computational materials sciences. Computational Materials Science 30.
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161, pp. 209 - 214 (2019)
Interstitial atom ordering in fcc-based Ni4X with X = N and C. Computational Materials Science 31.
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27 (2), 025007 (2019)
Transferability of interatomic potentials for molybdenum and silicon. Modelling and Simulation in Materials Science and Engineering 32.
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Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys. Materials Characterization 33.
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98, 224106 (2018)
Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni. Physical Review B 34.
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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 35.
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8 (1), 9147 (2018)
Role of disorder when upscaling magnetocaloric Ni–Co–Mn–Al Heusler alloys from thin films to ribbons. Scientific Reports 36.
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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 37.
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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 38.
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20 (9), 655 (2018)
Impact of chemical fluctuations on stacking fault energies of CrCoNi and CrMnFeCoNi high entropy alloys from first principles. Entropy 39.
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Coupling Phenomena in Magnetocaloric Materials. Energy Technology 40.
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2 (7), 073801 (2018)
Precipitate-induced nonlinearities of diffusion along grain boundaries in Al-based alloys. Physical Review Materials