期刊
PHYSICAL REVIEW B
卷 79, 期 2, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.020202
关键词
density functional theory; electronic structure; Fermi surface; martensitic transformations; nickel alloys; phonon spectra; solid-state phase transformations; space groups; stacking faults; titanium alloys
资金
- AFOSR [FA9550-07-1-0174]
- ONR [N00014-05C-0241]
- NAVO
- ARSC
- ASC
- MHPCC
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 B19(') phase. This path is traced to evolving Fermi-surface nesting regions, which drive the structural transformation between the austenitic and martensitic phases.
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