Energy landscape for martensitic phase transformation in shape memory NiTi

S. Kibey, H. Sehitoglu, D. D. Johnson

Research output: Contribution to journalArticle

Abstract

First-principles calculations are presented for parent B2 phase and martensitic B19 and B19′ phases in NiTi. The results indicate that both B19 and B19′ are energetically more stable than the parent B2 phase. By means of ab initio density functional theory, the complete distortion-shuffle energy landscape associated with B2 → B19 transformation in NiTi is then determined. In addition to accounting for the Bain-type deformation through the Cauchy-Born rule, the study explicitly accounts for the shuffle displacements experienced by the internal ions in NiTi. The energy landscape allows the energy barrier associated with the B2 → B19 transformation pathway to be identified. The results indicate that a barrier of 0.48 mRyd atom-1 (relative to the B2 phase) must be overcome to transform the parent B2 NiTi to orthorhombic B19 martensite.

Original languageEnglish (US)
Pages (from-to)1624-1629
Number of pages6
JournalActa Materialia
Volume57
Issue number5
DOIs
StatePublished - Mar 1 2009

Keywords

  • Density functional theory
  • Martensitic phase transformation
  • NiTi
  • Nickel alloys
  • Shape memory alloys

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys

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