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Atomistic modelling of the shape memory effect

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Original languageEnglish
Title of host publicationSolid-Solid Phase Transformations in Inorganic Material 2005, Vol 2
EditorsJM Howe, DE Laughlin, JK Lee, U Dahmen, WA Soffa
Place of PublicationWARRENDALE
PublisherMINERALS, METALS & MATERIALS SOC
Pages153-164
Number of pages12
ISBN (Print)*************
Publication statusPublished - 2005
EventInternational Conference on Solid-Solid Phase Transformations in Inorganic Materials (PTM 2005) - Phoenix
Duration: 29 May 20053 Jun 2005

Conference

ConferenceInternational Conference on Solid-Solid Phase Transformations in Inorganic Materials (PTM 2005)
CityPhoenix
Period29/05/053/06/05

Abstract

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.

    Research areas

  • nitinol, zirconium, martensite, microstructure, ZIRCONIUM, SIMULATION, DEFECT

ID: 1278172