Berlin 2012 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 35: Topical Session Theory meets Experiment III - Bond-order Potentials and Finite Temperature
MM 35.4: Vortrag
Mittwoch, 28. März 2012, 16:00–16:15, TC 006
Computing atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron — •Fritz Körmann1, Alexey Dick1, Blazej Grabowski2, Tilmann Hickel1, and Jörg Neugebauer1 — 1Max-Planck-Institut für Eisenforschung GmbH, D-40237, Düsseldorf, Germany — 2Lawrence Livermore National Laboratory (L-280), P.O. Box 808, Livermore, California 94550, USA
Atomic forces are fundamental for using modern ab initio techniques in materials science. In this talk we propose a new methodological approach that allows to obtain atomic forces at finite magnetic temperatures solely from ab initio calculations. To demonstrate the power of the new approach we address a long standing but hitherto not solvable problem of computing phonon spectra for paramagnetic materials. As benchmark system we consider the experimentally well studied bcc and fcc phase of iron. The proposed scheme is general and an extension to study, e.g., systems containing defects (point or extended) or to combine it with molecular dynamic simulations is straightforward.