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.

尽管它们具有实际重要性，但是由于缺乏可靠的经验潜力，含B ₂ O ₃的玻璃的原子建模一直具有挑战性。幸运的是，最近的一些进展显示出有望在硼配位对玻璃成分具有复杂和非线性依赖性的情况下模拟这些玻璃的前景。这项工作旨在通过系统研究常数K（[SiO ₂ ] / [B ₂ O _3的比）= 2的一系列（〜20）硼硅酸钠玻璃的有效性，来评估三种最新开发的潜力的有效性。和变化的R（[Na ₂ O] / [B ₂ O ₃]范围从0.1到4）的值和几个硼铝硅酸钠玻璃。基于短时和中程结构特征（例如硼N ₄值，总相关函数，键角分布，氧形态和机械性能）建立了比较评估，并使用实验或公认的模型作为标准。这项工作为硼硅酸盐玻璃的MD模拟的经验潜力的选择提供了见识，并为未来的潜力开发和精炼提供了方向。