Classical interatomic potentials for Si-O-F and Si-O-Cl systems
Abstract
Stillinger-Weber (SW)-type potential sets have been developed for Si-O-F and Si-O-Cl systems based on interatomic potential energy data obtained from ab initio quantum-mechanical calculations. We have constructed the new potential sets in such a way that the obtained potentials are supersets of existing well-known SW-type potentials for Si, SiO2, and Si-halogen systems. Our aim of the potential development is to perform molecular dynamics (MD) simulations for both silicon and silicon dioxide etching by F or Cl on the same footing. Presented in this article are details of the potential derivation and some sample MD simulation results.
- Publication:
-
Journal of Chemical Physics
- Pub Date:
- October 2001
- DOI:
- 10.1063/1.1400789
- Bibcode:
- 2001JChPh.115.6679O
- Keywords:
-
- 34.20.-b;
- 34.30.+h;
- 02.70.Ns;
- 61.43.Bn;
- 71.15.Pd;
- Interatomic and intermolecular potentials and forces potential energy surfaces for collisions;
- Intramolecular energy transfer;
- intramolecular dynamics;
- dynamics of van der Waals molecules;
- Molecular dynamics and particle methods;
- Structural modeling: serial-addition models computer simulation;
- Molecular dynamics calculations and other numerical simulations