We develop model interaction potentials for the heterogeneous selenium-tollurium system based on ab initio molecular simulations and a cluster expansion technique. The model potentials are used in classical Monte Carlo simulations to characterize the structure of SeTe glass in the canonical ensemble. The simulated structure is in good qualitative agreement with available experimental data.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics