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 |
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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 journal › Article
}
TY - JOUR
T1 - Martensitic transformation path of NiTi
AU - Hatcher, N.
AU - Kontsevoi, O. Yu
AU - Freeman, Arthur J
PY - 2009/1/5
Y1 - 2009/1/5
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevB.79.020202
DO - 10.1103/PhysRevB.79.020202
M3 - Article
VL - 79
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 2
M1 - 020202
ER -