分子动力学模拟研究GeO_2玻璃的非平衡态

Research into Non-Equilibrium State in GeO_2 Glass with Molecular Dynamics Simulation

我们用定压分子动力学模拟方法研究了GeO2玻璃在偏离平衡条件下的相转变过程.在5GPa-10GPa间发生了相变，形成的致密相配位数为6;负压下则形成了理想网络结构.模拟的GeO2玻璃的相行为与实验结果符合良好.高压下形成的致密相存在一个等容的亚稳极限，二次定律成立，结论与SiO2玻璃相同.负压下二次定律不成立，这一点与SiO2模拟不同.得到了300K时常压和张力状态下GeO2玻璃的状态方程.把Schlogl非于衡相变模型推广到了GeO2玻璃系统.

Pressure-induced structural transition in GEO2 glass at 300K has been investigated with molecular dynamics simulation. The Phase behavior of GeO2 glass in MD yields good agreement with the experimental results,which are consistent with the behavior of SiO2 glass. The metastable state is discussed and an extented Schloge model is given for GeO2 system.