Publications
Journal Article (129)
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1.Journal Articlepyiron: An integrated development environment for computational materials sciences. Computational Materials Science 163, pp. 24 - 36 (2019)
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2.Journal ArticleDislocation slip transmission through a coherent Σ3{111} copper twin boundary: Strain rate sensitivity, activation volume and strength distribution function. Acta Materialia 161, pp. 412 - 419 (2018)
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3.Journal ArticleRole of disorder when upscaling magnetocaloric Ni–Co–Mn–Al Heusler alloys from thin films to ribbons. Scientific Reports 8 (1), 9147 (2018)
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4.Journal ArticleAnomalous Phonon Lifetime Shortening in Paramagnetic CrN Caused by Spin-Lattice Coupling: A Combined Spin and Ab Initio Molecular Dynamics Study. Physical Review Letters 121 (12), 125902 (2018)
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5.Journal Article110 planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials. Physical Review Materials 2 (9), 093606 (2018)
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6.Journal ArticleImpact of chemical fluctuations on stacking fault energies of CrCoNi and CrMnFeCoNi high entropy alloys from first principles. Entropy 20 (9), 655 (2018)
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7.Journal ArticlePrecipitate-induced nonlinearities of diffusion along grain boundaries in Al-based alloys. Physical Review Materials 2 (7), 073801 (2018)
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8.Journal ArticleTemperature dependence of the Gibbs energy of vacancy formation of fcc Ni. Physical Review B 97 (21), 214106 (2018)
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9.Journal ArticleMultiscale Modelling of Hydrogen Transport and Segregation in Polycrystalline Steels. Metals 8 (6), 430, pp. 1 - 16 (2018)
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10.Journal ArticleCalculating free energies of point defects from ab initio. Computational Materials Science 148, pp. 249 - 259 (2018)
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11.Journal ArticleAb initio simulation of hydrogen-induced decohesion in cementite-containing microstructures. Acta Materialia 150, pp. 53 - 58 (2018)
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12.Journal ArticlePressure effects on the electronic properties of the undoped superconductor ThFeAsN. Physical Review B 97 (14), 140506 (2018)
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13.Journal ArticleTemperature-dependent phonon spectra of magnetic random solid solutions. npj Computational Materials 4 (1), 7 (2018)
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14.Journal ArticleTetragonal fcc-Fe induced by κ-carbide precipitates: Atomic scale insights from correlative electron microscopy, atom probe tomography, and density functional theory. Physical Review Materials 2, 023804, pp. 1 - 6 (2018)
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15.Journal ArticleEfficient approach to compute melting properties fully from ab initio with application to Cu. Physical Review B 96 (22), 224202 (2017)
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16.Journal ArticleRobust Bain distortion in the premartensite phase of a platinum-substituted Ni2MnGa magnetic shape memory alloy. Nature Communications 8 (1), 1006, pp. 1 - 10 (2017)
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17.Journal ArticleImpact 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)
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18.Journal ArticleCrystal structures of Fe4C vs. Fe4N analysed by DFT calculations: Fcc-based interstitial superstructures explored. Acta Materialia 140, pp. 433 - 442 (2017)
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19.Journal ArticleStrengthening and strain hardening mechanisms in a precipitation-hardened high-Mn lightweight steel. Acta Materialia 140, pp. 258 - 273 (2017)
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20.Journal ArticleOperando Phonon Studies of the Protonation Mechanism in Highly Active Hydrogen Evolution Reaction Pentlandite Catalysts. Journal of the American Chemical Society 139 (41), pp. 14360 - 14363 (2017)
