1.
Phys Rev Lett
; 84(25): 5784-7, 2000 Jun 19.
Artículo
en Inglés
| MEDLINE
| ID: mdl-10991054
RESUMEN
The method of Parrinello and Rahman is generalized to include slip in addition to deformation of the simulation cell. Equations of motion are derived, and a microscopic expression for traction is introduced. Lagrangian constraints are imposed so that the combination of deformation and slip conform to the invariant plane shear characteristic of martensites. Simulation of a model transformation demonstrates the nucleation and propagation of a glissile dislocation interface.