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Elasticity under pressure and thermal property of Mg2La from first-principles calculations

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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 C 11 more than that of C 12 and C 44. 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/V 0), bulk modulus (B), heat capacity (C v), thermal expansion coefficient (α), and Debye temperature (Θ). Finally, the electronic structures associated with the density of states (DOS) and Mulliken population are analyzed.

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Authors and Affiliations

  1. College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan, 030024, China

    Xiao-feng Niu  (牛晓峰), Lei Hu  (胡磊), Han Wang  (王涵) & Bao-jian Wang  (王宝健)

  2. Shanxi Key Laboratory of Advanced Magnesium-based Materials, Taiyuan, 030024, China

    Xiao-feng Niu  (牛晓峰), Lei Hu  (胡磊), Han Wang  (王涵) & Bao-jian Wang  (王宝健)

  3. Southwest Technique and Engineering Institute, Chongqing, 400039, China

    Zhi-wei Huang  (黄志伟)

Authors
  1. Xiao-feng Niu  (牛晓峰)
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  2. Zhi-wei Huang  (黄志伟)
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  3. Lei Hu  (胡磊)
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  4. Han Wang  (王涵)
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  5. Bao-jian Wang  (王宝健)
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Correspondence to Xiao-feng Niu  (牛晓峰).

Additional information

Foundation item: Project(51574176) supported by the National Natural Science Foundation of China; Project(143020142-S) supported by the Program for the Top Young Academic Leaders of Higher Learning Institutions of Shanxi Province (TYAL), China; Project(201603D421028) supported by the Key Research and Development Program of Shanxi Province (International Cooperative Project), China

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Niu, Xf., Huang, Zw., Hu, L. et al. Elasticity under pressure and thermal property of Mg2La from first-principles calculations. J. Cent. South Univ. 24, 1713–1719 (2017). https://doi.org/10.1007/s11771-017-3578-6

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  • DOI: https://doi.org/10.1007/s11771-017-3578-6

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