【摘要】 利用Johnson的嵌入原子势(EAM)和分子动力学的方法对贵金属金(Au)的有关性质进行了模拟计算,得到了Au在不同温度下的晶格常数和平均势能,以及Au在不同温度下的径向分布函数(RDF),在此基础上得到Au的熔点为1 350 K左右,结果与实验值1 337 K符合很好.进一步构建了一个Au纳米球,研究给出了纳米球的平均势能、热熔和RDF随温度变化关系,得到其在各个温度下的熔化模拟图像.得到直径4 nm左右含有2 112个原子的Au纳米球的熔点为900 K,和体材料的熔点1 350 K有较大的差别,最后分析并讨论了纳米金球的熔化过程.更多还原

【Abstract】 Using the embedded atom method(EAM)formalism by Johnson and molecular dynamics simulation method,the relations of the lattice constant,the average potential energy,and the Radial Distribution Function(RDF) at different temperature for the face center cubic(FCC) gold(Au) were studied.The calculated results showed that the melting point of Au is about 1 350 K,which is well consistent with the experimental 1 337 K.Moreover,the relation of the atom average potential with temperature of a 4 nm diameter Au nanocluster(2 112 atoms) was studied.The melt progress of the Au nanocluster was simulated.The calculated average atom potential and RDF function results showed that the melting point of Au nanoclusters is 900 K,differed from the Au bulk melting point 1 350 K.At last,the melting progress of this Au nanocluster was analyzed and discussed.更多还原