硼硅酸盐玻璃
硼
材料科学
工作(物理)
精炼(冶金)
分子动力学
航程(航空)
协调数
热力学
化学
计算化学
物理
冶金
复合材料
离子
有机化学
作者
Manzila Islam Tuheen,Lu Deng,Jincheng Du
标识
DOI:10.1016/j.jnoncrysol.2020.120413
摘要
Despite their practical importance, atomistic modeling of B2O3 containing glasses have been challenging due to the lack of reliable empirical potentials. Fortunately, a few recent developments have shown promises to simulate these glasses where the boron coordination has complex and non-linear dependence on glass composition. This work aims to provide an evaluation of the effectiveness of three recently developed potentials by a systematic study of a series (~20) of sodium borosilicate glasses with constant K (ratio of [SiO2]/[B2O3]) =2 and varying R (ratio of [Na2O]/[B2O3] ranging from 0.1 to 4) values and several sodium boroaluminosilicate glasses. A comparative assessment was established on the basis of the short- and medium-range structure features, such as boron N4 values, total correlation functions, bond angle distribution, oxygen speciation, and mechanical properties using experimental or well-established models as criteria. This work provides insights on the choices of empirical potentials for MD simulations of borosilicate glasses and gives directions of future potential development and refining.
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