LAPW total energy and force calculations for atoms at surfaces and grain boundaries
β Scribed by R.W. Godby
- Publisher
- Elsevier Science
- Year
- 1985
- Weight
- 42 KB
- Volume
- 152-153
- Category
- Article
- ISSN
- 0167-2584
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π SIMILAR VOLUMES
A thermodynamic model for the solute flux driven migration of grain boundaries in substitutional alloys based upon adsorption has been developed. The model envisions the grain boundary core as a distinct phase separating interfaces of different atomic structure on either side. Equations for the comp
Ground-state properties of palladium-hydrogen systems are investigated in the framework of density functional theory in the local-density approximation. Norm-conserving ab initio pseudopotentials are used to describe the interactions between electrons and ion cores. The crystalline wave functions an