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MM: Fachverband Metall- und Materialphysik
MM 10: Computational Materials Modelling II - Theory/Numerics
MM 10.1: Vortrag
Montag, 31. März 2014, 11:45–12:00, IFW D
Accurate ab-initio elastic properties at 0K and above: The ElaStic tool — •Jürgen Spitaler1, Rostam Golesorkhtabar2, Pasquale Pavone2, Claudia Draxl2, and Peter Puschnig3 — 1Materials Center Leoben Forschung GmbH, Roseggerstr. 12, 8700 Leoben, Austria — 2Institut für Physik, Humboldt-Universität zu Berlin, 12489 Berlin, Germany — 3Institut für Physik, Karl-Franzens-Universität Graz, Universitätsplatz 5, 8010 Graz, Austria
Elastic properties are a key for understanding the mechanical behavior of materials. ElaStic [1] greatly facilitates a reliably determination of elastic constants for materials with any lattice type from first-principles. Results for various materials at 0K will be presented, including systems with low symmetry. At the same time, some nuts and bolts of elastic-constant calculations will be discussed. We will show, how the formalism can be extended towards finite temperatures, either implicitly via the lattice expansion, or explicitly by fitting free energy versus strain. Its application will be demonstrated for a prototypical example.
[1] R. Golesorkhtabar, P. Pavone, J. Spitaler, P. Puschnig, and C. Draxl, Comp. Phys. Commun. 184 (2013), 1861