Modeling solid-state chemistry: Interatomic potentials for multicomponent systems
Abstract
A general form is proposed for an empirical interatomic potential for multicomponent systems. This form interpolates between potentials for the respective elements to treat heteronuclear bonds. The approach is applied to C-Si and Si-Ge systems. In particular, the properties of SiC and its defects are well described.
- Publication:
-
Physical Review B
- Pub Date:
- March 1989
- DOI:
- Bibcode:
- 1989PhRvB..39.5566T
- Keywords:
-
- 61.45.+s;
- 61.50.Lt;
- 61.70.Bv;
- Crystal binding;
- cohesive energy