Regensburg 2010 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 26: Poster Session
MM 26.28: Poster
Tuesday, March 23, 2010, 14:45–16:30, Poster C
Elastic: A program for calculating elastic constants for arbitrary lattice types based on ab-initio total energies — •Rostam Golesorkhtabar1,2, Jürgen Spitaler1,2, Peter Puschnig2, and Claudia Ambrosch-Draxl2 — 1Materials Center Leoben Forschung G.m.b.H, Rosegger-str. 12, 8700 Leoben, Austria — 2Montanuniversität Leoben, Franz-Josef-str. 18, 8700 Leoben, Austria
Detailed informations about elastic properties play a key role in material science and technology. On an atomistic level, this information is represented by the elastic tensor. We have present Elastic, a code that is able to calculate the full elastic tensor for any crystal structure from ab-initio total energies. For this purpose, structure files with special distortions corresponding to the lattice type are created. Then the total energies of all structures are determined from ab-initio calculations within density-functional theory, which are then fitted to the applied strains in order to get all independent elements of the elastic tensor. Based on the elastic tensor our program calculates the elastic compliances, the bulk, shear and Young moduli and the Poisson ratio. By using both, the Voigt and the Reuss averaging, the ab-initio results are related the elastic properties of polycrystalline samples. From symmetry considerations all space groups can be classified into 9 types differing in the number of independent components of the elastic tensor. We have tested our program for one representative of each class, using total energies obtained with the full-potential linearized augmented plane wave code WIEN2k, and compare the results with experimental data from literature.