Molecular dynamics studies of structural transformation in solids
Abstract
For the study of solids it is necessary that one be able to apply not only hydrostatic pressure (i.e., an isotropic stress), but also a general anisotropic stress. The essential features are reviewed of a method which allows the parallel piped cell of molecular dynamics to vary in volume and shape determined by the difference between the internal stress tensor and the given external constant anisotropic stress. Applications that were made for the study of polymorphic transitions in crystals are then explained.
- Publication:
-
Presented at the INDO-US Workshop on Diffusion in Solids
- Pub Date:
- December 1983
- Bibcode:
- 1983indo.work....9R
- Keywords:
-
- Crystal Structure;
- Phase Transformations;
- Solids;
- Stresses;
- Anisotropy;
- Boundary Value Problems;
- Lithium;
- Particle Motion;
- Pressure Distribution;
- Silver Iodides;
- Time Dependence;
- Solid-State Physics