The effects of initial different crystal lattice of simulated system on balance temperature and cut-off radius on total balance energy were discussed in NVE ensemble by molecular dynamics simulation.
本文应用分子动力学模拟方法，讨论了NVE系综中不同初始晶格类型对模拟系统平衡温度和截断半径对模拟系统平衡总能的影响。
Its thermal properties were calculated by means of lattice dynamics. It has been found that the entropy and specific heat of nanocrystalline are higher than that of single crystal.
应用点阵动力学的方法计算了一维纳米晶体的熵、热容以及振动自由能等，发现纳米晶体的熵比单晶的熵值高，这些结果可以用纳米晶体的特殊结构来解释。
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