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

Miguel A. Amat, Yannis Kevrekidis, Dimitrios Maroudas

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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.

Original languageEnglish (US)
Article number171910
JournalApplied Physics Letters
Volume90
Issue number17
DOIs
StatePublished - May 21 2007

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)

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