Mg_(60)Cu_(30)Y_(10)合金微观结构的第一性原理研究

A Study on First Principle of Local Atomic Structure of Metallic Glasses

该文利用第一性原理计算对Mg60Cu30Y10合金进行了模拟研究,分析Mg60Cu30Y10合金的几何特征:双体关联函数、三体关联函数、空间关联系数,并利用Voronoi拼砌方法对Mg60Cu30Y10合金的结构做了分析.计算发现Mg60Cu30Y10合金中Mg原子的环境与晶态Mg2Cu中的环境类似,而Cu-Y、Y-Y之间的关联对于合金的性能起着决定性的作用.

The amorphous structure of Mg60Cu30Y10 ternary metallic glasses has been investigated by First Principle molecular dynamics simulation. The variations of partial pair correlation function with the composition were charac- terized. The chemical short range order （spatial correlation coefficient） was studied, and Voronoi polyhedron was used to analyze the topological short range order. It has been shown that in metallic alloys Mg atoms are similar to of Mg2Cu in crystalline phase while the interaction between Cu atoms and Y atoms, and Y-Y interaction plays an important role in Mg60Cu30Y10 ternary metallic glasses