| Pd3-xRhxV合金的结构和弹性性能的第一性原理计算 |
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| 引用本文： | 王桃芬,陈平,邓永和,唐璧玉. Pd3-xRhxV合金的结构和弹性性能的第一性原理计算[J]. 中国有色金属学会会刊, 2011, 0(2): 388-394 |
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| 作者姓名： | 王桃芬 陈平 邓永和 唐璧玉 |
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| 作者单位： | 湘潭大学物理系低维材料及其应用技术教育部重点实验室;湖南科技大学物理系; |
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| 基金项目： | Project (50861002) supported by the National Natural Science Foundation of China; Project (0991051) supported by the Natural Science Foundation of Guangxi Province, China; Project (08JJ6001) supported by the Natural Science Foundation of Hunan Province, China; Project (KF0803) supported by Key Laboratory of Materials Design and Preparation Technology of Hunan Province, China; Project (X071117) supported by the Scientific Research Foundation of Guangxi University, China |
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| 摘 要： | 利用第一性原理对Pd3-xRhxV合金的2种结构（L12和D022）的相对稳定性、电子特性以及弹性性能等方面进行研究。计算结果表明：随着铑含量的增加,L12和D022型结构的合金晶胞体积均减小,晶胞有一定程度的压缩。与Pd3V相比,加入铑元素,有利于Pd3-xRhxV合金的2种结构的稳定,并且合金结构趋于从D022型转化为更加稳定的L12型。对合金电子结构（态密度）的计算和分析说明,随着铑的加入,在费米能级以下铑和钒的杂化作用越来越明显,进一步影响L12和D022结构的稳定性。还对Pd3-xRhxV合金的L12和D022结构的弹性常数,如体积模量（B）、剪切模量（G）、弹性模量（E）和泊松比（ν）等随着铑加入的变化规律进行计算和讨论。
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| 关 键 词： | Pd3-xRhxV合金 第一性原理计算 电子结构 弹性性能 |
First-principles calculation of structural and elastic properties of Pd_(3-x)Rh_xV alloys |
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| WANG Tao-fen,,CHEN Ping,DENG Yong-he,TANG Bi-yu . Key Laboratory of Low Dimensional Materials , Application Technology of Ministry of Education. First-principles calculation of structural and elastic properties of Pd_(3-x)Rh_xV alloys[J]. Transactions of Nonferrous Metals Society of China, 2011, 0(2): 388-394 |
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| Authors: | WANG Tao-fen CHEN Ping DENG Yong-he TANG Bi-yu . Key Laboratory of Low Dimensional Materials Application Technology of Ministry of Education |
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| Affiliation: | WANG Tao-fen1,2,CHEN Ping1,DENG Yong-he1,TANG Bi-yu1 1. Key Laboratory of Low Dimensional Materials and Application Technology of Ministry of Education,Department of Physics,Xiangtan University,Xiangtan 411105,China,2. Department of Physics,Hunan University of S cience and Technology,Xiangtan 411201 |
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| Abstract: | The structural stability, electronic and elastic properties of Pd3-xRhxV alloys with L12 and D022 structures were investigated theoretically by the first-principles calculations. The results reveal that with the increase of Rh content, the unit cell volume of Pd3-xRhxV alloys with L12 and D022 structures decreases, and the structure of Pd3-xRhxV alloys tends to transform from D022 to L12. The elastic parameters such as elastic constants, bulk modulus, shear modulus, elastic modulus, and Poisson ratio, were ... |
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| Keywords: | Pd3-xRhxV alloys first-principle calculations electronic structure elastic properties |
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