quasiharmonic equations of state for dynamically-stabilized soft-mode materials
Statistical Mechanics
2009-11-07 v1 Materials Science
Abstract
We introduce a method for treating soft modes within the analytical framework of the quasiharmonic equation of state. The corresponding double-well energy-displacement relation is fitted to a functional form that is harmonic in both the low- and high-energy limits. Using density-functional calculations and statistical physics, we apply the quasiharmonic methodology to solid periclase. We predict the existence of a B1--B2 phase transition at high pressures and temperatures.
Keywords
Cite
@article{arxiv.cond-mat/0204005,
title = {quasiharmonic equations of state for dynamically-stabilized soft-mode materials},
author = {N. D. Drummond and G. J. Ackland},
journal= {arXiv preprint arXiv:cond-mat/0204005},
year = {2009}
}