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 language | English |
|---|---|
| Article number | 020202 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 79 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - Jan 5 2009 |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
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Hatcher, N., Kontsevoi, O. Y., & Freeman, A. J. (2009). Martensitic transformation path of NiTi. Physical Review B - Condensed Matter and Materials Physics, 79(2), [020202]. https://doi.org/10.1103/PhysRevB.79.020202