Crystal structure of Mg3Pd from first-principles calculations

被引：0

作者：

邓永和 ^{[1
]}

王桃芬 ^{[1
]}

张卫兵 ^{[1
]}

唐璧玉 ^{[1
]}

曾小勤 ^{[2
]}

丁文江 ^{[2
]}

机构：

[1] Key Laboratory of Low Dimensional Materials&Application Technology of Chinese Ministry of Education 2. Light Alloy Net Forming National Engineering Research Center,School of Materials Science and Eng

来源：

Transactions of Nonferrous Metals Society of China | 2008年 / 02期

关键词：

crystal structure; Mg3Pd; first-principles; formation heat; cohesive energy; density of states(DOS); charge distribution;

D O I：

暂无

中图分类号：

TG146.22 [];

学科分类号：

080502 ;

摘要：

Crystal structure of Mg3Pd alloy was studied by first-principles calculations based on the density functional theory.The total energy,formation heat and cohesive energy of the two types of Mg3Pd were calculated to assess the stability and the preferentiality.The results show that Mg3Pd alloy with Cu3P structure is more stable than Na3As structure,and Mg3Pd alloy is preferential to Cu3P structure.The obtained densities of states and charge density distribution for the two types of crystal structure were analyzed and discussed in combination with experimental findings for further discussion of the Mg3Pd structure.

引用

页码：416 / 420

页数：5

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