TY - JOUR
T1 - Electronic and crystal structure of NiTi martensite
AU - Sanati, Mahdi
AU - Albers, R.
PY - 1998
Y1 - 1998
N2 - All of the first-principles electronic-structure calculations for the martensitic structure of NiTi have used the experimental atomic parameters reported by Michal and Sinclair [Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. B37, 1803 (1981)]. We have used first-principles, full-potential, linear muffin-tin orbital calculations to examine the total energy of all the experimental martensitic structures reported in the literature. We find that another crystal structure, that of Kudoh et al. [Acta Metall. Mater. 33, 2049 (1985)], has the lowest total energy at zero temperature. Ground-state and formation energies were calculated for all of the experimental structures. Total and local densities of states were calculated and compared with each other for the structures of both Kudoh et al. and Michal and Sinclair.
AB - All of the first-principles electronic-structure calculations for the martensitic structure of NiTi have used the experimental atomic parameters reported by Michal and Sinclair [Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. B37, 1803 (1981)]. We have used first-principles, full-potential, linear muffin-tin orbital calculations to examine the total energy of all the experimental martensitic structures reported in the literature. We find that another crystal structure, that of Kudoh et al. [Acta Metall. Mater. 33, 2049 (1985)], has the lowest total energy at zero temperature. Ground-state and formation energies were calculated for all of the experimental structures. Total and local densities of states were calculated and compared with each other for the structures of both Kudoh et al. and Michal and Sinclair.
UR - http://www.scopus.com/inward/record.url?scp=0000161527&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.58.13590
DO - 10.1103/PhysRevB.58.13590
M3 - Article
AN - SCOPUS:0000161527
SN - 1098-0121
VL - 58
SP - 13590
EP - 13593
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 20
ER -