Ti_3Al合金短程序和中程序的分子动力学模拟

Molecular dynamics simulation of short to medium ranger order in Ti_3Al alloys

本文利用分子动力学模拟方法,研究了非晶态Ti3Al合金在300K时的短程序和中程序.利用对相关函数分布函数、配位数和Voronoi多面体方法研究了微观局域结构短程序和中程序.研究发现:在Ti3Al合金非晶体中,短、中程序具有二十面体或缺陷二十面体的壳层结构.

The short and medium ranger orders in Ti3 Al metallic glass at 300 K were studied by using molecular dynamics simulations . This work gives the structural properties about short and medium ranger orders ,including pair -correlation function ,coordination number and Voronoi indices .Our re-sults indicated that in Ti3 Al metallic glass the basic atomic structures over both short and medium ranger length have the characteristics of an iscosahedral or distorted iscosahedral shell structure .