|About this Abstract
||Materials Science & Technology 2019
||Ceramics and Glasses Simulations and Machine Learning
||Development of Boron Oxide Potentials for Computer Simulations of Multi-component Oxide Glasses
||Lu Deng, Jincheng Du
|On-Site Speaker (Planned)
Molecular dynamics and related atomistic computer simulations are effective ways in studying the structures and structure–property relations of glass materials. However, challenges exist in simulating B2O3–containing glasses due to the lack of reliable empirical potentials. In this talk, a set of partial charge pairwise composition–dependent potentials with boron–related interactions for multi-component oxide glasses is presented. This set of potentials is tested in sodium borate glasses and sodium borosilicate glasses, and it is capable to describe boron coordination change with glass composition in wide composition ranges. Structure features and mechanical properties of the simulated glass structures are calculated and agree well with available experimental data as well as theoretical predicted values. In addition, this potential set shows ability to simulate B2O3-containing multi-component glasses with both industrial and technological interests.