We develop model interaction potentials for the binary Se-Te system using ab initio molecular simulations and a cluster expansion technique. These potentials are used with classical Monte Carlo simulations to characterize the structure of SexTe1-x glasses. The model potentials successfully reproduce the two-coordinated chainlike structure of these glasses and lead to phase separation for x0.4.
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Jul 1 2005|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics