75 citations · 100 across the 7 of their papers we have counts for
7 papers
Role of defects in the thermodynamic stability of grain boundary phases at asymmetric tilt boundaries in copper
Swetha Pemma, Lena Langenohl, Saba Saood +5
Grain boundaries can exist as different grain boundary phases (also called complexions) with individual atomic structures. The thermodynamics of these defect phases in high-angle g…
Effect of the atomic structure of complexions on the active disconnection mode during shear-coupled grain boundary motion
Swetha Pemma, Rebecca Janisch, Gerhard Dehm +1
The migration of grain boundaries leads to grain growth in polycrystals and is one mechanism of grain-boundary-mediated plasticity, especially in nanocrystalline metals. This migra…
Effects of mechanical stress, chemical potential, and coverage on hydrogen solubility during hydrogen-enhanced decohesion of ferritic steel grain boundaries: A first-principles study
Abril Azócar Guzmán, Rebecca Janisch
Hydrogen-enhanced decohesion (HEDE) is one of the many mechanisms of hydrogen embrittlement, a phenomenon that severely impacts structural materials such as iron and iron alloys. G…
Effect of the atomic structure of complexions on the active disconnection mode during shear-coupled grain boundary motion
Swetha Pemma, Rebecca Janisch, Gerhard Dehm +1
The migration of grain boundaries leads to grain growth in polycrystals and is one mechanism of grain-boundary-mediated plasticity, especially in nanocrystalline metals. This migra…
Towards active learning: A stopping criterion for the sequential sampling of grain boundary degrees of freedom
Timo Schmalofski, Martin Kroll, Holger Dette +1
Many materials processes and properties depend on the anisotropy of the energy of grain boundaries, i.e.~on the fact that this energy is a function of the five geometric degrees of…
Efficient prediction of grain boundary energies from atomistic simulations via sequential design
Martin Kroll, Timo Schmalofski, Holger Dette +1
Data based materials science is the new promise to accelerate materials design. Especially in computational materials science, data generation can easily be automatized. Usually, t…
Ab-initio tensile tests of Al bulk crystals and grain boundaries: on the universality of mechanical behaviour
Rebecca Janisch, Naveed Ahmed, Alexander Hartmaier
We have performed ab-initio tensile tests of bulk Al along different tensile axes, as well as perpendicular to different grain boundaries to determine mechanical properties such as…