Density-functional theory applied to phase transformations in transition-metal alloys
โ Scribed by Connolly, J.; Williams, A.
- Book ID
- 111895361
- Publisher
- The American Physical Society
- Year
- 1983
- Tongue
- English
- Weight
- 146 KB
- Volume
- 27
- Category
- Article
- ISSN
- 1098-0121
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๐ SIMILAR VOLUMES
We used density functional theory to characterize various crystalline phases of NiTi alloys: (i) high-temperature austenite phase B2; (ii) orthorhombic B19; (iii) the monoclinic martensite phase B19 0 ; and (iv) a body-centered orthorhombic phase (BCO), theoretically predicted to be the ground state
## Abstract Zeroโpoint vibrational corrections are computed at the BP86/AE1 level for the set of 50 transitionโmetal/ligand bonds that have recently been proposed as testing ground for DFT methods, because of the availability of precise experimental gasโphase geometries (Bรผhl and Kabrede, J Chem Th
The stability of two crystallographic modifications of Mg-transition metal (Sc, Ti, Zr, Hf) dihydrides was studied using density functional theory. Beyond a certain transition metal content, the rutile structure characteristic of pure MgH 2 is no longer stable, and the hydride transforms into a fluo