基于第一性原理研究RuAl_2的结构与力学性能  

First-principles Study on Structural and Mechanical Properties of RuAl_2

作　　者：洪震[1] 黄华伟[1] 李刚[1] 

机构地区：[1]泸州职业技术学院机械工程系,四川泸州646005

出　　处：《材料科学与工程学报》2016年第3期482-485,共4页Journal of Materials Science and Engineering

基　　金：过程装备与控制工程四川省高校重点实验室基金资助项目(GK201310)

摘　　要：应用第一性原理密度泛函理论方法计算了RuAl_2的晶格参数、弹性模量、B/G比值和电子结构。理论计算得到的晶格参数与实验值比较吻合。其中,计算得到RuAl_2的体弹性模量B为185GPa,剪切模量G为125GPa,杨氏模量E为306GPa,理论计算的得到的维氏硬度为18.3GPa。B/G比值小于1.75,说明这种金属间化合物在基态下是脆性材料。这种高的弹性模量主要是由于晶体中Ru的4d电子轨道和Al的3p电子轨道上的电子局域杂化,形成较强的Ru-Al共价键所致。The lattice parameters,elastic modulus,B/G ratio and electronic structure of RuAl_2 are investigated by first-principles approach.The calculated results shown that the calculated lattice parameters of RuAl_2 are in good agreement with the experimental data.The bulk modulus,shear modulus and Young＇s modulus of RuAl_2 are 185GPa,125 GPa and 306 GPa,respectively.The calculated intrinsic hardness is about of 18.3GPa.The calculated B/G ratio is lower than 1.75,indicating that this intermetallics exhibits brittle behavior.The high elastic modulus is derived from the strong hybridization between Ru-4dstates and Al-3p states and then forms the Ru-Al metallic bonds.

关 键 词：RuAl2 弹性模量 电子结构 第一性原理 

分 类 号：O521.21[理学—高压高温物理]