We present a coarse molecular-dynamics (CMD) approach for the study of stress-induced structural transformations in crystals at finite temperatures. The method relies on proper choice of a coarse variable (order parameter, observable), which parameterizes the changes in effective free energy during the transformation. Results are reported for bcc-to-hcp lattice transitions under pressure. We explore coarse-variable space to reconstruct an effective free-energy landscape quantifying the relative stability of different metastable basins and locate the onset, at a critical pressure, of the bcc-to-hcp transformation.
Cite
@article{arxiv.cond-mat/0610516,
title = {Coarse molecular-dynamics analysis of stress-induced structural transitions in crystals},
author = {Miguel A. Amat and Ioannis G. Kevrekidis and Dimitrios Maroudas},
journal= {arXiv preprint arXiv:cond-mat/0610516},
year = {2009}
}