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

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

2006-10-18

arxiv.org/abs/cond-mat/0610516v1

Physics

Condensed Matter

Materials Science

3 pages

Scientific paper

10.1063/1.2731439

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.

Affiliated with

Also associated with

No associations

Rating

Coarse molecular-dynamics analysis of stress-induced structural transitions in crystals does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Coarse molecular-dynamics analysis of stress-induced structural transitions in crystals, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Coarse molecular-dynamics analysis of stress-induced structural transitions in crystals will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-99374