物理化学学报 >> 2005, Vol. 21 >> Issue (02): 173-176.doi: 10.3866/PKU.WHXB20050212

研究论文 上一篇    下一篇

熔体快速冷凝过程的微观结构演化

张弢;谷廷坤;齐元华   

  1. 山东大学物理与微电子学院,济南 250061; 山东大学电气工程学院,济南 250061
  • 收稿日期:2004-06-16 修回日期:2004-09-15 发布日期:2005-02-15
  • 通讯作者: 张弢 E-mail:venessazh@sdu.edu.cn

Evolvement on the Microstructure of Molten Compound AuCu3 in Rapid Cooling

ZHANG Tao;GU Ting-Kun;QI Yuan-Hua   

  1. School of Physics and Microelectronics, Shandong University, Jinan 250061; School of Electrical and Engineering, Shandong University, Jinan 250061
  • Received:2004-06-16 Revised:2004-09-15 Published:2005-02-15
  • Contact: ZHANG Tao E-mail:venessazh@sdu.edu.cn

摘要: 采用分子动力学模拟技术研究了金属间化合物AuCu3熔体的双体分布函数、键对、多面体、配位数等在快速凝固条件下随温度的变化情况,详细考察了AuCu3中微观组团随温度的演化特点.结果表明,AuCu3熔体降温至700 K时双体分布函数的第二峰已发生劈裂,液态金属中已经产生了非晶态;同时液体中的键对数及多面体数与温度的关系都表明,在上述向非晶转变的过程中,AuCu3熔体的确发生了微观结构组态的变化,其中以液体中的缺陷多面体随温度变化最为剧烈.

关键词: FS(Finnis-Sinclair)多体作用势, 分子动力学模拟, 快速冷凝

Abstract: The dependence of pair distribution function of molten compound AuCu3 on temperature under rapid cooling conditions has been researched by molecular dynamics simulation technique. It is concluded that there exists noncrystal structure at 700 K from the result that the second peak of g(r) of molten AuCu3 has been splitted into two sub-peaks. The feature of version of cluster in molten AuCu3 has been investigated by Honeycutt pair analysis technique. It is demonstrated that the structural configuration in molten AuCu3 has remarkable variation during the formation of noncrystal according to the relationship between the bonded pairs, polyhedron and temperatures. The defective polyhedra in liquid AuCu3 have greatest change accompanying the changing temperatures. The noncrystal is not “frozen liquid”.

Key words: FS(Finnis-Sinclair) many-body potential, Molecular dynamics simulation, Rapid solidification