根据改进分析型嵌入原子法(MAEAM),利用分子动力学(MD)模拟研究含表面薄W(111)和W(110)晶面熔化机制.首先研究温度对晶面表层原子均方位移(MSD)的影响,表明表面和非谐效应对晶面结构和性质影响明显,且原子振动呈现各向异性的特点.在此基础上进一步分析其原子密度函数(ADF)和结构因子(SF)随温度变化,发现薄W(111)和W(110)晶面熔化机制不同,对于W(111)晶面,表面在其熔化转变过程中起主要作用,在3700 K完全熔化,拟合无序原子分数随温度变化表明W(111)晶面预熔-熔化转变温度为3550 K;而W(110)晶面则出现过热,直到4000 K完全熔化,非谐效应在其熔化转变中起主要作用.
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