Dresden 2017 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 37: Topical session: Data driven materials design - defect engineering
MM 37.5: Talk
Wednesday, March 22, 2017, 11:30–11:45, BAR 205
The shear instability energy as a new parameter to characterise deformation behaviour of materials — Mansour Kanani1, Alexander Hartmaier2, and •Rebecca Janisch2 — 1School of Mechanical Engineering, Shiraz University, Iran — 2ICAMS, Ruhr-Universität Bochum, Germany
Systematic relationships between a limited number of fundamental material properties and the observable behaviour of a material are needed for successful design of new materials. To this purpose we introduce the shear instability energy Γ as a new materials parameter. Using interfaces in lamellar TiAl as a case study, we show that Γ can link stacking fault energies from a quasistatic (e.g. ab initio density functional theory based) calculation with the deformation mechanisms that are observed in a molecular dynamics simulation of shear.
Furthermore the shear instability energy can be used to scale between the results of calculations with different interatomic potentials, i.e. also to evaluate trends in deformation mechanisms across different elements. In this, the concept of the shear instability energy is more comprehensive than models which rely only on the ratio of unstable and stable stacking fault energies. This makes it a promising tool for enhancing high-throughput characterization of materials.