Berlin 2012 – scientific programme

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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: Talk

Wednesday, March 28, 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.