B2-RuAl合金基本物性及电子结构计算

Basic Physical Properties and Electronic Structure of B2 -RuAl Intermetallic Compound Calculated by First Principles Methods

采用第一原理赝势平面波方法,计算B2型RuAl金属间化合物的平衡晶格常数、形成热、弹性常数以及点缺陷形成能,与其它计算方法和实验测试的结果进行比较。点缺陷形成能的分析结果表明:富Ru合金出现Ru反位缺陷,富Al合金出现Al反位缺陷。对于上述计算结果,还基于晶体总的电子态密度与各原子分波态密度等电子结构方面的信息对其进行初步分析。

Using the first principles plane - wave pseudopotential methods, the authors have calculated several basic physical parameters of B2 - RuAl intermetallic compound, which are equilibrium lattice constant, bonding energy, heat of formation, elastic constant and point defect forming energy, and made a comparison with previous experimental values and other calculation results. By means of analysis of the point defect forming energy, it is found that the point defect in the rich - Ru alloy is mainly Ru antiposition, while in the rich - Al alloy AI antiposition. For the present calculation results, they＇ve made a rough analysis in terms of the electron structural which originates from the total DOS of crystal and partial information B2 -RuAl intermetallic compound DOS of corresponding atoms.