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中南大学学报(英文版)

Journal of Central South University

Vol. 24    No. 8    August 2017

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Elasticity under pressure and thermal property of Mg2La from first-principles calculations
NIU Xiao-feng(牛晓峰)1, 2, HUANG Zhi-wei(黄志伟)3, HU Lei(胡磊)1, 2,WANG Han(王涵)1, 2, WANG Bao-jian(王宝健)1, 2

1. College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China;
2. Shanxi Key Laboratory of Advanced Magnesium-based Materials, Taiyuan 030024, China;
3. Southwest Technique and Engineering Institute, Chongqing 400039, China

Abstract:The elastic properties, thermodynamic and electronic structures of Mg2La were investigated by using first-principles. The calculated results show that pressure affects the elastic constants of C11 more than that of C12 and C44. Specifically, higher pressure leads to greater bulk modulus (B), shear modulus (G), and elastic modulus (E). We predict B/G and anisotropy factor A based on the calculated elastic constants. The Debye temperature also increases with increasing pressure. Based on the quasi-harmonic Debye model, we examined the thermodynamic properties. These properties include the normalized volume (V/V0), bulk modulus (B), heat capacity (Cv), thermal expansion coefficient (α), and Debye temperature (Θ). Finally, the electronic structures associated with the density of states (DOS) and Mulliken population are analyzed.

 

Key words: first-principles; elastic properties; thermodynamics properties; electronic structure

中南大学学报(自然科学版)
  ISSN 1672-7207
CN 43-1426/N
ZDXZAC
中南大学学报(英文版)
  ISSN 2095-2899
CN 43-1516/TB
JCSTFT
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