Dataset of sodium borosilicate glass properties from molecular dynamics simulations

This dataset contains structural, thermophysical, and mechanical properties of SiO₂-B₂O₃-Na₂O glasses obtained from Molecular Dynamics simulations. This includes the population of the different structural glass-forming units, glass densities, enthalpies of mixing, elastic moduli (Young, bulk, and shear), and Poisson's ratio. The data cover the whole glass-forming composition space of the SiO₂-B₂O₃-Na₂O pseudo-ternary system with a constant composition increment of 5%. Two different empirical potentials were used in the simulations to assess the potential-dependent character of the observations. The dataset includes experimental values for the density and mechanical properties of several glass compositions gathered from the literature, which were used to quantify the validity of the two potentials.

本数据集收录了通过分子动力学（Molecular Dynamics）模拟获得的SiO₂-B₂O₃-Na₂O玻璃的结构、热物理及力学性能，涵盖不同玻璃形成结构单元的占比、玻璃密度、混合焓、弹性模量（含杨氏模量、体积模量与剪切模量）以及泊松比。该数据集覆盖了SiO₂-B₂O₃-Na₂O准三元体系的全部玻璃形成成分区间，成分增量恒定为5%。模拟过程中采用了两种不同的经验势（empirical potential），用以评估观测结果的势函数依赖性。数据集还收录了从文献中搜集的多种玻璃成分的密度及力学性能实验值，用于量化两种经验势的有效性。