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超细Pt纳米线结构和熔化行为的分子动力学模拟研究
Structures and melting behaviors of ultrathin platinum nanowires
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摘要: 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.Abstract: The amorphous-like structures and melting behaviors of ultrathin platinum nanowires are studied by EAM potential by using em- pirical molecular-dynamic simulation and the dependence of nanowire melting temperature pm soze os pntaomed. When the Lindeman criterion is 0.03, we find that the melting temperature for Pt nanowires is well consistent with the result obtained from the potential energy. Through comparing the Lindemann indexes on each shell, the thermal stability is studied. The results indicate that melting of the cylindrical helical structures starts from the interior atoms and that of the bulklike rectangular structure starts from the surface. We also observe the positions of the atoms at different temperatures to obtain the atomic diffusion and mobility.
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