Molecular dynamics simulation of alkali borate glass using coordination dependent potential

摘要

The structure of sodium borate glass was investigated by molecular dynamics simulation using coordination dependent potential model. The simulated alkali borate glass consists of basic units, BO_3 triangle, BO_4 tetrahedra and structural groups such as boroxol rign and triborate units. The ocordination of boron is converted from 3 to 4 by adding alkali oxide.