Dresden 2017 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 34: Poster session II

MM 34.8: Poster

Dienstag, 21. März 2017, 18:30–20:30, P4

Comparing interatomic potentials for Si and Mo — •Yury Lysogorskiy, Thomas Hammerschmidt, and Ralf Drautz — ICAMS, Ruhr-Universität Bochum, D-44801 Bochum, Germany

Interatomic interaction potentials are widely used in computational materials science for simulations at the atomistic level. Nowadays a large number of interatomic potentials is available for a wide range of chemical elements and their mixtures [1,2]. We compare the most prominent interatomic potentials that are available for two prototypical elements, Si and Mo, with respect to predictions from density functional theory calculations. The comparison of the potentials is done at two levels. First, a number of properties of the potentials are evaluated. This includes the cohesive energy, atomic volume, elastic coefficients, vibrational properties, thermodynamic potentials, and defect formation energies for relevant crystal structures. From this a fingerprint characterisitic of the performance of the potential is derived. Second, the data is used to qualify a given potential for situations that were not explicitly tested at the first step, i.e. to assess the transferabilty and predictive capability of a potential. We illustrate the very different behaviour of the potentials and relate this to the functional form of the potential as well as the purpose for which the potential was originally fitted.

[1] E. B. Tadmor, R. S. Elliott, J. P. Sethna et al. Knowledgebase of Interatomic Models (KIM). https://openkim.org, 2011

[2] C.A. Becker, et al. Curr. Opin. Solid State Mater. Sci., 17, 277-283 (2013).http://www.ctcms.nist.gov/potentials