Abstract In this study, the AuxPt100-x (x = 90, 50, 10) model alloy system was modelled molecular dynamic (MD) simulation for different atomic concentration percentage of platinum (Pt). The potential energy function was used the Embedded Atom Method (EAM). The bond-type index method of Honeycutt–Andersen (HA) and cluster-type index methods (CTIM-1 and CTIM-2) was used to detect the crystal/amorphous-type polyhedrons. The phase transformation behavior of the model alloy system was examined by using local order symmetry based on bond orientational parameter. In addition, the structural development of system at a defined temperature was investigated by radial distribution function (RDF). The melting point of system was obtained by potential energy function and HA method during the heating. In this process, the α′, the α″ and the α′+ α″ phase regions for Au-Pt system was determined by bond orientational order parameter. The modelling results were compared with experimental results and the results demonstrate that the simulation calculations are in reasonable agreement with the experimental data.

中文翻译：

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不同Pt浓度下Au-Pt合金取向相变行为的模拟研究

摘要 在本研究中，AuxPt100-x (x = 90, 50, 10) 模型合金系统对不同原子浓度铂 (Pt) 百分比进行了分子动力学 (MD) 模拟。势能函数使用嵌入原子方法（EAM）。Honeycutt-Andersen（HA）键型指数法和簇型指数法（CTIM-1和CTIM-2）用于检测晶体/非晶型多面体。通过使用基于键取向参数的局部有序对称性来检查模型合金系统的相变行为。此外，通过径向分布函数（RDF）研究了系统在定义温度下的结构发展。体系的熔点由加热过程中的势能函数和HA法得到。在这个过程中，α'，Au-Pt 系统的 α" 和 α'+ α" 相区域由键取向顺序参数确定。将建模结果与实验结果进行了比较，结果表明模拟计算与实验数据具有合理的一致性。