SurfaceScience21 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 50: Poster Session IV: Tribology: Surfaces and nanostructures II
O 50.1: Poster
Dienstag, 2. März 2021, 13:30–15:30, P
High-throughput ab-initio computation of potential energy surfaces at solid/solid interfaces — •Michael Wolloch1, Gabriele Losi2, Omar Chehaimi3, Mauro Ferrario2, and M. Clelia Righi3 — 1CMP, University of Vienna, Vienna, Austria — 2FIM, UNIMORE, Modena, Italy — 3DIFA, University of Bologna, Bologna, Italy
The potential energy surface (PES) characterizes the mechanical properties of an interface to a large extend. It allows the computation of properties like adhesion, shear strength, static friction, and dislocations, among others [1-4]. In the past we have shown that we are able to apply density functional theory to calculate highly accurate PESs for homogeneous interfaces formed by two equivalent surfaces [1,2].
However, the efficient computation of the PES for interfaces consisting of different crystals is exceedingly more complex. Challenges are mainly found in the creation of matching interface structures and the efficient sampling of the interface plane for the total energy calculation.
In this poster we present the algorithm we developed to efficiently and accurately compute the PES of nearly arbitrary interface structures based on the combination of high-symmetry points and interpolation with radial basis functions. A sketch of the full high-throughput workflow is also given.
Part of this work was supported by ERC grant 865633 (SLIDE); [1] Wolloch et al. Sci. Rep. 9, 17062 (2019), [2] Restuccia et al. Comput. Mater. Sci., 154:517-529 (2018), [3] Zilibotti et al. Langmuir 27, 6862 (2011), [4] Mryasov et al. Phys. Rev. B 58, 11927 (1998)