Publications
Journal Article (372)
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1.Journal ArticleImpact of lattice relaxations on phase transitions in a high-entropy alloy studied by machine-learning potentials. npj Computational Materials 5 (1), 55 (2019)
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2.Journal ArticleAb initio phase stabilities of Ce-based hard magnetic materials and comparison with experimental phase diagrams. Phys. Rev. Materials 3, 084407 (2019)
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3.Journal ArticleInvar effects in FeNiCo medium entropy alloys: From an Invar treasure map to alloy design. Intermetallics 111, 106520 (2019)
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4.Journal Articlepyiron: An integrated development environment for computational materials sciences. Computational Materials Science 163, pp. 24 - 36 (2019)
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5.Journal ArticleQuantification of solute deuterium in titanium deuteride by atom probe tomography with both laser pulsing and high-voltage pulsing: influence of the surface electric field. New Journal of Physics 21, 053025 (2019)
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6.Journal ArticleThermodynamics of grain boundary segregation, interfacial spinodal and their relevance for nucleation during solid-solid phase transitions. Acta Materialia 168, pp. 109 - 120 (2019)
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7.Journal ArticleUltrastrong Medium‐Entropy Single‐Phase Alloys Designed via Severe Lattice Distortion. Advanced Materials 31, 1807142 (2019)
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8.Journal ArticleDAMASK – The Düsseldorf Advanced Material Simulation Kit for modeling multi-physics crystal plasticity, thermal, and damage phenomena from the single crystal up to the component scale. Computational Materials Science 158, pp. 420 - 478 (2019)
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9.Journal ArticleTransferability of interatomic potentials for molybdenum and silicon. Modelling and Simulation in Materials Science and Engineering 27 (2), 025007 (2019)
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10.Journal ArticlePredicting the Electrochemical Synthesis of 2D Materials from First Principles. The Journal of Physical Chemistry C 123 (5), pp. 3180 - 3187 (2019)
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11.Journal ArticleDiscovery of Elusive K4O6, a Compound Stabilized by Configurational Entropy of Polarons. Angewandte Chemie 58 (1), pp. 149 - 153 (2019)
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12.Journal ArticleAdvances in Density-Functional Calculations for Materials Modeling. Annual Review of Materials Research 49, pp. 1 - 30 (2019)
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13.Journal ArticleEngineering atomic-level complexity in high-entropy and complex concentrated alloys. Nature Communications 10, 2090 (2019)
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14.Journal ArticleSegregation-Induced Nanofaceting Transition at an Asymmetric Tilt Grain Boundary in Copper. Physical Review Letters 121, 255502 (2018)
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15.Journal ArticleBulk nanocrystalline gamma magnesium hydride with low dehydrogenation temperature stabilized by plastic straining via high-pressure torsion. Scripta Materialia 157, pp. 54 - 57 (2018)
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16.Journal ArticleA machine learning approach to model solute grain boundary segregation. npj Computational Materials 4 (1), 64 (2018)
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17.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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18.Journal ArticleDIST: A dislocation-simulation toolkit. Computer Physics Communications 233, pp. 44 - 50 (2018)
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19.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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20.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)
