摘要
用定压分子动力学模拟方法研究了GeO2玻璃的压力诱导结构相变以及在张力下的行为，所用势能基于量子化学从头计算法．模拟压力复盖范围为－10－46GPa．模拟得到的GeO2玻璃的相变行为与实验结果符合良好，给出了等压热容、等温压缩率和张力状态下GeO2玻璃结构的模拟结果．研究表明：高压下形成的致密相存在一个等客的亚稳极限，二次定律（p－ps）-（V－Vs）2对该相基本成立．从模拟计算得到了300K时压力（p）和体积（V）的spinodal值分别为9．97GPa和17．234cm3／mol．
The pressure induced structural phase transition of GeO2 glass was studied by moleculardynamics (MD) simulation based on the pair potential obtained from the ab initio calculation. The phasebehavior in GeO2 system obtained with simulation is in good agreement with the experimelltal results.Also, the isobaric heat capacity, the isothermal compressibility and the structure of the stretched GeO2glass were studied by contant pressure MD. The metastable limit-spinodal line was discussed.
出处
《金属学报》
SCIE
EI
CAS
CSCD
北大核心
1999年第10期1065-1068,共4页
Acta Metallurgica Sinica
基金
上海大学和常熟高等专科学校两校基金!N98-016
关键词
玻璃
分子动力学模拟
压力诱导相变
氧化锗
GeO2 glass, molecular dynamics simulation, pressure induced phase transition, ab initio calculation, spinodal line
