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

Abstract

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.

3 pages

References in corpus (8)

• Escaping free-energy minima
• Predicting crystal structures: the Parrinello-Rahman method revisited
• Coarse Molecular Dynamics of a Peptide Fragment: Free Energy, Kinetics, and Long-Time Dynamics Computations
• Metric tensor as the dynamical variable for variable cell-shape molecular dynamics
• Coarse-Grained Kinetic Computations for Rare Events: Application to Micelle Formation
• Coarse Nonlinear Dynamics and Metastability of Filling-Emptying Transitions: Water in Carbon Nanotubes
• Coarse Grained Computations for a Micellar System
• Coarse Molecular-Dynamics Determination of the Onset of Structural Transitions: Melting of Crystalline Solids