  This paper reviews the status of molecular dynamics as a method in describing
solid-solid phase transitions, and its relationship to continuum approaches.
Simulation work done in NiTi and Zr using first principles and semi-empirical
potentials is presented. This shows failures of extending equilibrium
thermodynamics to the nanoscale, and the crucial importance of system-specific
details to the dynamics of martensite formation. The inconsistency between
experimental and theoretical crystal structures in NiTi is described, together
with its possible resolution in terms of nanoscale effects.

Materials Science