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采用基于第一性原理的COMPASS力场对石英玻璃的热膨胀性能作了分子动力学研究.结果分析表明Si-O键长与Si-O-Si键角是导致结构随温度变化的主要因素,两者的变化趋势和变化速率决定了材料热膨胀的不规则性.此外,还根据四面体体积随温度的变化粗略估算了四面体间隙的变化,对负热膨胀现象做了进一步讨论.

参考文献

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