The Parrinello-Rahman method was generalized so as to include slip as well as deformation of the simulation cell. Equations of motion were derived, and a microscopic expression for traction was introduced. Lagrangian constraints were imposed such that the combination of deformation and slip conformed to the invariant plane shear which was characteristic of martensites. Simulation of a model transformation demonstrated the nucleation and propagation of a glissile dislocation interface.

Molecular Dynamics Simulation of a Glissile Dislocation Interface Propagating a Martensitic Transformation. J.V.Lill, J.Q.Broughton: Physical Review Letters, 2000, 84[25], 5784-7