标题： 空位在钨晶体中聚并的分子动力学模拟 显示英文标题

标题： Molecular dynamics simulation for coalescence of vacancies in tungsten crystal

摘要： 我们进行了钨（W）晶体中两个空位聚并的分子动力学模拟，以阐明温度和氢原子的影响。 对两种类型的空位结构进行了模拟， $\mathrm{V}_9 + \mathrm{W}_1 + \mathrm{V}_9$和$\mathrm{V}_{10} + \mathrm{W}_4 + \mathrm{V}_{10}$（$\mathrm{V}_{n}$表示一个空位对应于缺少$n$个 W 原子，$\mathrm{W}_{m}$表示两个空位之间有$m$个 W 原子）在不同温度和氢原子浓度的情况下。 在空位结构$\mathrm{V}_9 + \mathrm{W}_1 + \mathrm{V}_9$下，我们观察到了所有温度和氢原子数量情况下的空位聚并。 评估移除两个空位之间的一个W原子所需的势能，我们发现高温和空位中存在的氢原子促进了空位的合并，并且在每种空位中的数量约为45到54时，结构$\mathrm{V}_{10} + \mathrm{W}_4 + \mathrm{V}_{10}$下氢原子对空位合并的促进作用最强。 显示英文摘要

摘要： We performed molecular dynamics simulations of coalescence of two vacancies in a tungsten (W) crystal to elucidate the effect of temperature and hydrogen atoms. Simulations were performed for two types of vacancy structures, $\mathrm{V}_9 + \mathrm{W}_1 + \mathrm{V}_9$ and $\mathrm{V}_{10} + \mathrm{W}_4 + \mathrm{V}_{10}$ ($\mathrm{V}_{n}$ means that a vacancy corresponds to the absence of $n$ W atoms, and $\mathrm{W}_{m}$ indicates that there are $m$ W atoms between two vacancies) in various cases of temperature and hydrogen atom concentration. Under the vacancy structure $\mathrm{V}_9 + \mathrm{W}_1 + \mathrm{V}_9$, we observed vacancy coalescence for all the cases of the temperature and the number of hydrogen atoms. Evaluating the potential energy required for removing one of the W atoms between two vacancies, we found that high temperature and existing hydrogen atoms in the vacancies facilitate vacancy coalescence, and that under the structure $\mathrm{V}_{10} + \mathrm{W}_4 + \mathrm{V}_{10}$, hydrogen atoms facilitate vacancy coalescence most strongly when the number is around 45 to 54 in each vacancy.