Molecular dynamics simulation and electrical conductivity measurement of Na2O・3SiO2 melt under high pressure; relationship between its structure and properties
Molecular dynamics simulation and electrical conductivity measurement of Na2O・3SiO2 melt under high pressure; relationship between its structure and properties
复制标题
高压下Na2O·3SiO2熔体结构与性能关系的分子动力学模拟及电导率测量；
DOI：
10.1016/j.jnoncrysol.2012.08.027
复制
发表时间：
2012
影响因子：
3.5
通讯作者：
T.Yoshino and E.Takahashi
中科院分区：
文献类型：
--
作者：
F.Noritake;K.Kawamura;T.Yoshino and E.Takahashi
采用分子动力学（MD）模拟和高压下电导率测量研究了Na 2 O·3SiO 2熔体的结构与性能之间的关系。原子间相互作用势是利用量子化学计算得到的能量面新发展起来的。在MD模拟中，观察到的结构和性能的变化作为压力的函数。成网原子自扩散系数的增加与-Si-O-网络的畸变和形成-Si-O-网络的多元环分布的变化密切相关。在电导率测量中，我们发现至少高达3GPa的负压力依赖性。这表明Na_2 O·3SiO_2熔体的电导率是由钠原子的离子导电控制的。
The relationship between structure and properties of the Na2O•3SiO2melt was investigated using molecular dynamics (MD) simulations and electrical conductivity measurements under high pressure. The inter-atomic potential was newly developed using energy surfaces derived by quantum chemical calculations. In MD simulations, changes of the structure and properties were observed as a function of pressure. An increase in self-diffusion coefficients of network forming atoms is closely related to the distortion of the –Si–O– network and the changes in distributions of poly-membered rings which forms the –Si–O– network. In the electrical conductivity measurements, we found a negative pressure dependence at least up to 3GPa. This suggests that electric conductivity in Na2O•3SiO2melt is controlled by ionic conduction of sodium atoms.