81 citations
- TU WienAT11 papers
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- Software Competence Center Hagenberg (Austria)AT1 paper
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7 papers · 1 filter
Automated Identification and Tracking of Deformation Twin Structures in Molecular Dynamics Simulations
H. J. Ehrich, A. Dollmann, P. G. Grützmacher +2
Deformation twinning significantly influences the microstructure, texture, and mechanical properties of metals, necessitating comprehensive studies of twin formation and interactio…
Dislocation-mediated and twinning-induced plasticity of CoCrFeMnNi in varying tribological loading scenarios
Antje Dollmann, Alexander Kauffmann, Martin Heilmaier +6
Coarse-grained, metallic materials undergo microstructure refinement during tribological loading. This in turn results in changing tribological properties, so understanding deforma…
Thermostat Influence on the Structural Development and Material Removal during Abrasion of Nanocrystalline Ferrite
Stefan J. Eder, Ulrike Cihak-Bayr, Davide Bianchi +2
We consider a nanomachining process of hard, abrasive particles grinding on the rough surface of a polycrystalline ferritic work piece. Using extensive large-scale molecular dynami…
Suppression of material transfer at contacting surfaces: The effect of adsorbates on Al/TiN and Cu/diamond interfaces from first-principles calculations
Gregor Feldbauer, Michael Wolloch, Pedro O. Bedolla +3
The effect of monolayers of oxygen (O) and hydrogen (H) on the possibility of material transfer at aluminium/titanium nitride (Al/TiN) and copper/diamond (Cu/C) inte…
Ab-initio calculation of the real contact area on the atomic scale
Michael Wolloch, Gregor Feldbauer, Peter Mohn +2
We present a novel approach to determine the onset of contact between a tip and a surface. The real contact area depending on the distance is calculated using Bader's quantum theor…
Adhesion and material transfer between contacting Al and TiN surfaces from first principles
Gregor Feldbauer, Michael Wolloch, Pedro O. Bedolla +3
A series of density functional theory (DFT) simulations was performed to investigate the approach, contact, and subsequent separation of two atomically flat surfaces consisting of…