| 摘要: |
| 采用分子动力学模拟方法研究液态富硅Au20Si80 合金的快速凝固过程.在此基础上,使用双体分布函数、配位数、最大标准团簇、能量和三维可视化等方法研究Au-Si合金在凝固过程中的微观结构规律.结果指出,体系中形成种类繁多的非常规非晶结构,以类Si结构为主.类Si结构具有如下特点:中心原子几乎都为Si;以Si原子为中心的类Si-A、类Si-B、类Si-C、类Si-D配位数为5,其外围原子元素组成类型主要为4个Si和1个Au;以Si原子为中心的类Si-E配位数为4,其外围原子元素组成类型主要为4个Si;五种类Si结构的稳定性程度由高到低顺序依次为类Si-E、类Si-B、类Si-C、类Si-A、类Si-D.这为研究过渡金属与半导体组合的非晶结构提供新的分析思路和方法 |
| 关键词: 分子动力学模拟, Au20Si80 合金,最大标准团簇,类Si结构 |
| DOI： |
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| 基金项目: |
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| Simulation on the Si-like Structure of Au20Si80 Alloy |
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LIANG Yongchao, RAN Chenyang
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| (School of Big Data and Information Engineering, Guizhou University, Guiyang 550025,China) |
| Abstract: |
| A molecular dynamics simulation method is performed to study the rapid solidification process of Si-rich Au20Si80 liquid alloy. The Pair distribution function, Coordination number, Largest standard cluster analysis, Energy and 3D visualization have been used to analyze the of the Au-Si alloy during the solidification process. It is found that there are varieties of unconventional amorphous structures, and Si-like structures are mainly formed in the system. Almost central atoms of Si-like structure are Si atoms. The coordination number of Si-like-A, Si-like-B, Si-like-C, Si-like-D with Si atom as the center is 5, and the neighbours in Si-centred structures mainly 4 Si and 1 Au atoms. The coordination of Si-like-E with Si atom as the center is 4, and the neighbours in Si-centred structure is mainly 4 Si atoms. The stabilities of five Si-like structures are Si-like-E, Si-like-B, Si-like-C, Si-like-A and Si-like-D from high to low. That provides new analysis ideas and methods for studying the amorphous structure between the transition metal and semiconductor. |
| Key words: Molecular dynamics simulation, Au20Si80 alloy, Largest standard cluster, Si-like structure |
