First-principles density functional theory study of phase transformations in NbCr2 and TaCr2
✍ Scribed by Olena Vedmedenko; Frohmut Rösch; Christian Elsässer
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 491 KB
- Volume
- 56
- Category
- Article
- ISSN
- 1359-6454
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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 The gas‐phase acidity of D‐glucopyranose was studied by means of B3LYP calculations combined with 6–31G(d,p) or 6–31+G(d,p) standard basis sets. For each anomer, deprotonation of the various primary and secondary hydroxyl groups was considered. As in solution, the anomeric hydroxyl is f