Title: Stochastic approach to simulation of lattice vibrations in strongly anharmonic crystals: Anomalous frequency dependence of the dynamic structure factor
Abstract:A simple model describing the dynamics of a collective strongly anharmonic mode embedded in a thermostat is investigated by numerical integration of the Langevin equation using methods with strong and...A simple model describing the dynamics of a collective strongly anharmonic mode embedded in a thermostat is investigated by numerical integration of the Langevin equation using methods with strong and weak convergences. We apply ab initio potentials with several wells describing some types of such modes in the bcc phase of Zr. The results obtained demonstrate a number of peculiarities of lattice vibrations, which do not keep within the limits of the conventional phonon picture. In particular, an analysis of the results allows one to explain some unusual features of the lattice dynamics of Ti and Zr and their alloys (for example, symmetrically forbidden splitting of phonon branches, central peak). \textcopyright{} 1996 The American Physical Society.Read More
Publication Year: 1996
Publication Date: 1996-08-01
Language: en
Type: article
Indexed In: ['crossref', 'pubmed']
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Cited By Count: 26
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