A pair potential calculation of vacancy formation and migration energies for aluminium and copper
β Scribed by R. H. Rautioaho
- Publisher
- John Wiley and Sons
- Year
- 1983
- Tongue
- English
- Weight
- 570 KB
- Volume
- 115
- Category
- Article
- ISSN
- 0370-1972
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π SIMILAR VOLUMES
## Abstract Calculations are presented for the energy of Schottky pair formation and for the activation energy of cation vacancy migration in potassium azide (KN~3~). Parameters for the repulsive overlap energy of the azide molecule ion have been derived from a Born model treatment of the lattice i
Here we present local density functional calculations of the formation and migration energies of a vacancy in large Ge supercells and hydrogen-terminated Ge clusters. Migration barriers for neutral (V 0 ), negatively charged (V Γ ) and double negatively charged (V ΒΌ ) vacancies were calculated by us