Thermal stability and elastic properties of intermetallics Mg2Pb

被引：38

作者：

Duan, Y. H. ^{[1
]}

Sun, Y. ^{[1
]}

Feng, J. ^{[1
]}

Peng, M. J. ^{[1
]}

机构：

[1] Kunming Univ Sci & Technol, Key Lab Adv Mat Yunnan Prov, Kunming 650093, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2010年 / 405卷 / 02期

基金：

中国国家自然科学基金;

关键词：

First principle; Intermetallics; DOS; Elastic properties; DFT; ELECTRONIC-PROPERTIES; MAGNESIUM-LEAD; 1ST-PRINCIPLES; HEAT; SEMICONDUCTORS; DYNAMICS;

D O I：

10.1016/j.physb.2009.09.090

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The stability and elastic properties of Mg2Pb are investigated by the first principles method, using the method of ultrasoft pseudopotential within the generalized gradient approximation based on density functional theory. Cohesive energy and formation enthalpy show that Mg2Pb is stable. Similar result is also obtained by the energy band structure and density of states (DOS) analysis. The thermal data of Mg2Pb are calculated using Debye's quasi-harmonic approximation, such as heat capacity and Gibbs free energy. Based on the C-V, we found that the Debye temperature of Mg2Pb is 247.2 K. Young's modulus and shear modulus for Mg2Pb are 68.6 and 27.9 GPa calculated from the theoretical elastic constants by Voigt-Reuss-Hill averaging scheme. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：701 / 704

页数：4

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