期刊
ACTA MATERIALIA
卷 57, 期 5, 页码 1624-1629出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2008.12.008
关键词
NiTi; Martensitic phase transformation; Shape memory alloys; Density functional theory; Nickel alloys
资金
- National Science Foundation [DMR-03-13489, DMR 08-0327, DMR-07-0089, DMR-03-25939]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [0803270] Funding Source: National Science Foundation
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. (C) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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