A Molecular Dynamics Study of Thermal Behavior of Melting an Au54Cu1 Cluster
A Molecular Dynamics Study of Thermal Behavior of Melting an Au54Cu1 Cluster
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DOI：
10.1016/j.proeng.2012.03.032
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发表时间：
2012
期刊：
影响因子：
--
通讯作者：
Lin Zhang
中科院分区：
文献类型：
--
作者：
Lin Zhang
在嵌入原子法（EAM）的框架下，通过分子动力学计算研究了Au54Cu1熔化过程中的结构转变。该团簇的熔化过程分为三个阶段，首先是团簇表面的Cu原子移动到内部区域，伴随着局部原子堆积的结构转变，然后原子不断交换位置，最后完全无序。在温度升高的过程中，由原子密度谱和对分布函数（pdf）确定了不同区域的结构变化，从而确定了该团簇的熔化。
We perform molecular-dynamics calculations to study the structural transformation of an Au54Cu1 in its melting process within the framework of the embedded-atom method (EAM). The melting process of this cluster involves into three stages, firstly the Cu atom in surface of this cluster moves into inner regions accompanying with the structural transformation of the local atom packing, followed by the atoms continuously interchange their positions, and finally wholly disordered. During increasing the temperature, it is identified for the melting of this cluster from the structural changes of different regions determined by atom density profiles and pair distribution functions (PDFs).