Martensitic transformation path of NiTi

N. Hatcher, O. Yu Kontsevoi, Arthur J Freeman

Research output: Contribution to journalArticle

46 Citations (Scopus)

Abstract

We present the structural evolution mechanism during the NiTi martensitic transformation and show the origins of this behavior in electronic and phononic anomalies. By employing highly precise all-electron density-functional theory calculations, we establish a barrierless transformation path for equiatomic NiTi consisting of a basal shear composed of bilayer 〈100〉 {011} stacking faults to the B2 phase followed by another basal shear which causes a relaxation of the structure's monoclinic angle and results in the B1 9′ phase. This path is traced to evolving Fermi-surface nesting regions, which drive the structural transformation between the austenitic and martensitic phases.

Original languageEnglish
Article number020202
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume79
Issue number2
DOIs
Publication statusPublished - Jan 5 2009

Fingerprint

Fermi surface
Martensitic transformations
martensitic transformation
Stacking faults
Density functional theory
Carrier concentration
shear
crystal defects
Fermi surfaces
anomalies
density functional theory
causes
electronics

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Martensitic transformation path of NiTi. / Hatcher, N.; Kontsevoi, O. Yu; Freeman, Arthur J.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 79, No. 2, 020202, 05.01.2009.

Research output: Contribution to journalArticle

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