Abstract
Thermal properties of an idealised tetrahedral network model of silica are investigated by Monte Carlo simulations. The interatomic potential consists of anharmonic stretching and bending terms, plus a short range repulsion. The model includes a bond interchange rule similar to the well known Wooten, Winer and Weaire (WWW) algorithm (see Phys. Rev. Lett., 1985, 54, 1392). Simulations reveal an apparent first order melting transition at T = 2200 K. The computed changes in the local coordination upon melting are consistent with experimental and ab initio data.
| Original language | English |
|---|---|
| Pages (from-to) | 10820-10823 |
| Number of pages | 4 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 11 |
| Issue number | 46 |
| DOIs | |
| Publication status | Published - Feb 2009 |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- General Physics and Astronomy