Ab initio calculations on the effects of additives on alumina phase stability
✍ Scribed by Andersson, Jon; Wallin, E.; Chirita, V.; Münger, E.; Helmersson, U.
- Book ID
- 115476747
- Publisher
- The American Physical Society
- Year
- 2005
- Tongue
- English
- Weight
- 125 KB
- Volume
- 71
- Category
- Article
- ISSN
- 1098-0121
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The possible collinear magnetic configurations of the a-and c-Fe phases have been analyzed using the full-potential linearized augmented plane wave (FLAPW) method and the fixed spin moment (FSM) procedure in order to perform total energy and moment calculations, with which the phase stability could
The effect of polarization functions for ab initio molecular orbital calculations at the 3-21G\* level has been studied for disiloxane. Calculated molecular geometry, dipole moment, and the linearization barrier variation were analyzed for different uncontracted polarization functions. It was conclu