Atomistic modelling of the Shape Memory Effect

نویسنده

  • G. J. Ackland
چکیده

This paper reviews the status of molecular dynamics as a method in describing solid-solid phase transitions, and its relationship to continuum approaches[3, 5]. 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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تاریخ انتشار 2005