Zeitschriftenartikel (535)
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146, S. 468 - 475 (2019)
Phase stabilities and vibrational analysis of hydrogenated diamondized bilayer graphenes: A first principles investigation. Carbon 162.
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168, S. 109 - 120 (2019)
Thermodynamics of grain boundary segregation, interfacial spinodal and their relevance for nucleation during solid-solid phase transitions. Acta Materialia 163.
Zeitschriftenartikel
161, S. 209 - 214 (2019)
Interstitial atom ordering in fcc-based Ni4X with X = N and C. Computational Materials Science 164.
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7 (MAR), 106 (2019)
The basics of electronic structure theory for periodic systems. Frontiers in Chemistry 165.
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31, 1807142 (2019)
Ultrastrong Medium‐Entropy Single‐Phase Alloys Designed via Severe Lattice Distortion. Advanced Materials 166.
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158, S. 420 - 478 (2019)
DAMASK – 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 167.
Zeitschriftenartikel
123 (9), S. 5495 - 5506 (2019)
Deciphering Charge Transfer and Electronic Polarization Effects at Gold Nanocatalysts on Reduced Titania Support. The Journal of Physical Chemistry C 168.
Zeitschriftenartikel
27 (2), 025007 (2019)
Transferability of interatomic potentials for molybdenum and silicon. Modelling and Simulation in Materials Science and Engineering 169.
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123 (5), S. 3180 - 3187 (2019)
Predicting the Electrochemical Synthesis of 2D Materials from First Principles. The Journal of Physical Chemistry C 170.
Zeitschriftenartikel
58 (1), S. 149 - 153 (2019)
Discovery of Elusive K4O6, a Compound Stabilized by Configurational Entropy of Polarons. Angewandte Chemie International Edition 171.
Zeitschriftenartikel
147, S. 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 172.
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49, S. 1 - 30 (2019)
Advances in Density-Functional Calculations for Materials Modeling. Annual Review of Materials Research 173.
Zeitschriftenartikel
10, 2090 (2019)
Engineering atomic-level complexity in high-entropy and complex concentrated alloys. Nature Communications 174.
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98, 224106 (2018)
Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni. Physical Review B 175.
Zeitschriftenartikel
121 (25), 255502 (2018)
Segregation-Induced Nanofaceting Transition at an Asymmetric Tilt Grain Boundary in Copper. Physical Review Letters 176.
Zeitschriftenartikel
157, S. 54 - 57 (2018)
Bulk nanocrystalline gamma magnesium hydride with low dehydrogenation temperature stabilized by plastic straining via high-pressure torsion. Scripta Materialia 177.
Zeitschriftenartikel
4 (1), 64 (2018)
A machine learning approach to model solute grain boundary segregation. npj Computational Materials 178.
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161, S. 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 179.
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233, S. 44 - 50 (2018)
DIST: A dislocation-simulation toolkit. Computer Physics Communications 180.
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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