| B2-RuAl合金基本物性及电子结构计算 |
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| 引用本文： | 陈律,彭平,李贵发,胡艳军,周惦武.B2-RuAl合金基本物性及电子结构计算[J].长沙航空职业技术学院学报,2005,5(3):26-31. |
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| 作者姓名： | 陈律 彭平 李贵发 胡艳军 周惦武 |
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| 作者单位： | 1. 长沙航空职业技术学院,湖南,长沙,410124;湖南大学材料科学与工程学院,湖南,长沙,410082
2. 湖南大学材料科学与工程学院,湖南,长沙,410082 |
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| 基金项目： | 国家重点基础研究发展计划(973计划);教育部科技重点项目 |
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| 摘 要： | 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。
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| 关 键 词： | Ru Al合金 电子结构 赝势平面波方法 |
| 文章编号： | 1671-9654（2005）03-026-06 |
| 收稿时间： | 2005-04-19 |
| 修稿时间： | 2005年4月19日 |
Basic Physical Properties and Electronic Structure of B2-RuAl Intermetallic Compound Calculated by First Principles Methods |
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| CHEN Lü,PENG Ping,LI Gui-fa,HU Yan-jun,ZHOU Dian-wu.Basic Physical Properties and Electronic Structure of B2-RuAl Intermetallic Compound Calculated by First Principles Methods[J].JOurnal of Changsha Aeronautical Vocational and Technical College,2005,5(3):26-31. |
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| Authors: | CHEN Lü PENG Ping LI Gui-fa HU Yan-jun ZHOU Dian-wu |
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| Abstract: | 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 Al antiposition. For the present calculation results, they've made a rough analysis in terms of the electron structural information B2-RuAl intermetallic compound which originates from the total DOS of crystal and partial DOS of corresponding atoms. |
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| Keywords: | B2 - RuAl electronic structure plane - wave pseudopotential theory |
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