利用分子动力学模拟玻璃结构与计算玻璃性能研究进展

Advances in Molecular Dynamics Simulation of Glass Structures and Properties Calculation

阐述了分子动力学模拟的基本原理,解释了相关概念,如边界条件、算法、势函数以及系综,总结了分子动力学模拟统计玻璃微观结构特征和计算玻璃各种宏观性能的理论方法,综述了该领域近来取得的研究进展,包括建立氟氧玻璃不混溶结构模型、设计含有目标晶相的玻璃陶瓷、模拟分相预测组成依赖的析晶相演变、模拟分相预测析晶相晶型转变、优化玻璃陶瓷发光性能以及提高铝硅酸盐机械强度等6个方面。最后,展望了3个有意义的后续研究方向,即探究模拟体系参数提高结果精确性、借助第一性原理分子动力学开发势函数和结合其他方法拓展模拟的实用性。

This review represented some topics for molecular dynamics(MD) simulation,i.e.,the initial conditions,algorithms,empirical potentials,and thermodynamic ensembles,and their application in simulation of glass materials.The methodologies of structural analysis and property calculation of glass materials were summarized.Recent development on the MD simulations of glasses,such as the structure model of oxyfluoride glass,the design of glass ceramics with target crystal phase,the prediction of compositional-dependent crystallization phase evolution and crystalline phase transformation via simulation of phase separation,optimization of the luminescent performance of glass ceramics,and improvement of the mechanical strength of aluminosilicates glass were represented.In addition,three future research directions were also prospected,i.e.,the parameters of the simulation system to improve the accuracy of the results,the potential function with the help of first-principles molecular dynamics,and the practicability of the simulation with combining other methods.