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基于EAM原子嵌入势,对临界尺寸下的自由Pt纳米线的奇异结构和熔化行为进行分子动力学模拟.模拟结果显示,超细Pt纳米线的熔点随径向尺寸和结构的不同而发生明显改变;引入林德曼因子,令其临界值为0.03,以此得到对应熔点值大小与通过势能-温度变化曲线找出的一致,又比较了纳米线各层粒子平均林德曼指数的大小,对各层纳米结构的热稳定性进行定量标度;综合分析发现螺旋结构纳米线的熔化从内核开始,而多边形结构的纳米线的熔化从外壳层开始.
Based on the EAM inlaid potential, the molecular dynamics simulation of the singular structure and the melting behavior of free Pt nanowires at critical size was performed. The simulation results show that the melting point of ultrafine Pt nanowires changes significantly with the radial size and structure ; The introduction of the Lindeman factor, so that the critical value of 0.03, in order to obtain the corresponding melting point value and potential energy through temperature curve to find out the same, but also compare the nanowire particle average Lindeman index size, the Quantitatively, the thermal stability of each layer of nanostructures was quantitatively analyzed. The comprehensive analysis showed that the melting of the nanostructures started from the core, while the melting of polygonal nanowires started from the shell layer.