Coarse molecular-dynamics analysis of stress-induced structural transitions in crystals

Publication Year
2007

Type

Journal Article
Abstract

We present a coarse molecular-dynamics 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 parametrizes 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. (c) 2007 American Institute of Physics.

Journal
Applied Physics Letters
Volume
90
Issue
17
Pages
171910
Date Published
04/2007
ISBN
0003-6951
Short Title
Appl. Phys. Lett.