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Structural, thermodynamics and elastic properties of Mg17Al12, Al2Y and Al4Ba phases by first-principles calculations

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Abstract

Structural stabilities, thermodynamics stabilities, elastic properties and electronic structures of Mg17Al12, Al2Y and Al4Ba phases were analyzed by first-principles calculations with Castep and Dmol3 program based on the density functional theory. The calculated results of heat of formation indicate that Al2Y phase has the strongest alloying ability. The calculated thermodynamic properties show that the thermal stability of these compounds gradually increases in the order of Mg17Al12, Al2Y and Al4Ba phases. Y or Ba addition to the Mg-Al alloys could improve the heat resistance. The calculated bulk modulus B, shear modulus G, elastic modulus E and Poisson ratio ν show that the adding Y or Ba to Mg-Al alloys could promote the brittleness and stiffness, and reduce tenacity and plasticity by forming Al4Ba and Al2Y phases. The calculated cohesive energy and density of state (DOS) show that Al2Y has the strongest structural stability, then Al4Ba and finally Mg17Al12. The calculated electronic structures show that Al2Y has the strongest structure stability because of the strong ionic bonds and covalent bonds combined action.

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Authors and Affiliations

  1. College of Materials Science and Engineering, North University of China, Taiyuan, 030051, China

    Zhi-wei Huang  (黄志伟), Hua Hou  (侯华) & Yu-hong Zhao  (赵宇宏)

  2. Department of Mechanical and Electronic Engineering, Hebei College of Industry and Technology, Shijiazhuang, 050091, China

    Yu-hui Zhao  (赵宇辉)

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

    Xiao-feng Niu  (牛晓峰) & Pei-de Han  (韩培德)

Authors
  1. Zhi-wei Huang  (黄志伟)
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  2. Yu-hui Zhao  (赵宇辉)
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  3. Hua Hou  (侯华)
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  4. Yu-hong Zhao  (赵宇宏)
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  5. Xiao-feng Niu  (牛晓峰)
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  6. Pei-de Han  (韩培德)
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Corresponding author

Correspondence to Hua Hou  (侯华).

Additional information

Foundation item: Project(2011DFA50520) supported by the International Cooperation of Ministry of Science and Technology of China; Project(50975263) supported by the National Natural Science Foundation of China; Project(2010-78) supported by the Shanxi Provincial Foundation for Returned Scholars, China

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Huang, Zw., Zhao, Yh., Hou, H. et al. Structural, thermodynamics and elastic properties of Mg17Al12, Al2Y and Al4Ba phases by first-principles calculations. J. Cent. South Univ. Technol. 19, 1475–1481 (2012). https://doi.org/10.1007/s11771-012-1164-5

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  • DOI: https://doi.org/10.1007/s11771-012-1164-5

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