Electronic and crystal structure of NiTi martensite
- Department of Physics, University of Cincinnati, Cincinnati, Ohio 45221 (United States)
- Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
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. {bold 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 {ital et al.} [Acta Metall. Mater. {bold 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 {ital et al.} and Michal and Sinclair thinsp {copyright} {ital 1998} {ital The American Physical Society}
- OSTI ID:
- 664715
- Journal Information:
- Physical Review, B: Condensed Matter, Vol. 58, Issue 20; Other Information: PBD: Nov 1998
- Country of Publication:
- United States
- Language:
- English
Similar Records
Prediction of new high pressure structural sequence in thorium carbide: A first principles study
Theoretical study of electron-phonon interaction in [beta]-phase NiTi and Ni-Al alloys