Atomistic simulation of mechanical properties of nanostructures and interfaces

(Third Party Funds Group – Sub project)

Overall project: In-situ Characterization of Nanomaterials with Electrons, X-rays/Neutrons and Scanning Probes
Project leader: Erik Bitzek, Tobias Unruh
Project members: Zhuocheng Xie, Aviral Vaid, Johannes Möller
Start date: 1. October 2013
End date: 30. September 2017
Acronym: BRK1896/1-B6
Funding source: DFG / Graduiertenkolleg (GRK)

Abstract:

Metallic nanostructures (i.e., objects with at least one dimension in the sub-micron range, like thin films, nanowires or nanoparticles) and nanostructured materials (i.e., materials in which the characteristic internal length scale of the microstructure is below 100 nm, like nanocrystalline metals or multilayers) currently receive much attention due to their often superior mechanical properties compared to bulk materials with larger microstructural features.

Project B6 uses atomistic simulations to study the mechanical properties of individual nano-objects and grain boundaries as well as their combination (e.g., twinned nanowires, nanocrystalline thin films, nanowire junctions).

The aim of our work is to complement the experimental investigations (collaboration with A1, B3-5) and provide qualitative insights in the fundamental deformation mechanisms not readily observable in the experiments, and to derive information for meso- and continuum-scale models of small scale plasticity.

Publications:

Möller J., Mrovec M., Bleskov I., Neugebauer J., Hammerschmidt T., Drautz R., Elsaesser C., Hickel T., Bitzek E.:
{110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials
In: Physical Review Materials 2 (2018)
ISSN: 2475-9953
DOI: 10.1103/PhysRevMaterials.2.093606
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