中国有色金属学报(英文版)
Transactions of Nonferrous Metals Society of China
| Vol. 18 No. 2 April 2008 |
（1. Key Laboratory of Low Dimensional Materials & Application Technology of Chinese Ministry of Education, Xiangtan University, Xiangtan 411105, China;2. Light Alloy Net Forming National Engineering Research Center, School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200030, China）
Abstract: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.
Key words: crystal structure; Mg3Pd; first-principles; formation heat; cohesive energy; density of states(DOS); charge distribution
