Atomistic modelling of the Shape Memory Effect

Details Atomistic modelling of the Shape Memory Effect Atomistic modelling of the Shape Memory Effect

2005-09-16

arxiv.org/abs/cond-mat/0509456v1

Physics

Condensed Matter

Materials Science

Scientific paper

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.

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