采用分子动力学方法研究了Lennard-Jones熔体在加热和冷却过程中的比温度、比内能等热力学性质,测量了模型体系的形态和对分函数.研究结果表明,随比温度升高,比内能增加,冷却过程中体系发生相变的比温度为0.51.加热过程中,模型体系形态一直是无序的,对分函数第一峰峰值在4～5之间变化,冷却过程中,体系形态从无序逐渐转变为有序,对分函数第一峰峰值从5增大到22.
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