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700K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.
The dependence of pair distribution function of melten 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 melten AuCu3 has been splitted into two sub-peaks. The feature of version of cluster in melten AuCu3 has been 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, polyhedron and temperatures. The defective polyhedra in liquid AuCu3 have greatest change accompanying the changing temperatures. The noncrystal is not 'frozen liquid'.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2005年第2期173-176,共4页
Acta Physico-Chimica Sinica
基金
山东省自然科学基金(Y2002F11)资助项目~~
