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Polyhedron and Bonded Pairs in Rapid Solidification Melten Compound AuCu3
Zhang Tao*    ,Guan Li,Zhang Xiaoru
Author NameAffiliationE-mail
Zhang Tao* School of Physics and Micro Electron, Shandong University, Ji′nan 250061 venessazh@sdu.edu.cn 
Guan Li School of Physics and Micro Electron, Shandong University, Ji′nan 250061  
Zhang Xiaoru School of Physics and Micro Electron, Shandong University, Ji′nan 250061  
Abstract:
Based on the FS(Finnis-Sinclair) many-body potential model, the rapid cooling process of a system, which consists of 375 Cu atoms and 125 Au atoms, controlled by period boundary condition was simulated. The dependence of pair distribution function of melten compound AuCu3 on the temperature under these conditions was researched. It can be concluded that the noncrystal exists under 700 K, and the liquid-glass transition temperature is approximately 680 K according to the Abraham′s method. Furthermore, the feature of version of cluster in melten AuCu3 was investigated by Honeycutt pair analysis technique. It is demonstrated that the structural configuration in melten AuCu3 has remarkable variation during the formation of noncrystal according to the relationship between the bonded pairs and polyhedron and temperatures. The defective polyhedra in liquid AuCu3 have greatest changes accompanying the changing temperatures.
Key words:  FS many body potential, Molecular dynamics simulation, Noncrystalline state
FundProject:
AuCu3熔体快速冷却过程中的键对与多面体
张弢*,管立,张晓茹
摘要:
利用分子动力学模拟技术研究了由周期性边界条件控制的375个铜原子、 125个金原子组成的金属间化合物AuCu3熔体的快速冷凝过程.利用双体分布函数、键对分析技术、多面体等方法详细考察了快速凝固条件下AuCu3中微观组团随温度的演化特点.结果表明,降温至700 K左右时双体分布函数第二峰发生劈裂,液态AuCu3金属中产生了非晶态,非晶转变温度约为680 K; AuCu3在向非晶转变的过程中,其微观结构组态具有选择性,其中缺陷多面体随温度变化最为剧烈,而hcp与fcc结构对温度不敏感.
关键词:  FS多体作用势  分子动力学  非晶态
DOI:10.1088/1674-0068/18/5/781-785
分类号: