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第一性原理研究Al-Y合金在压力作用下的晶胞结构、力学性质、热力学性质和电子结构
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太原理工大学,,,,

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国家自然科学基金项目(面上项目,重点项目,重大项目)


Structural, Elastic Properties, Thermodynamic and Electronic Properties of Al-Y Alloy under Pressure from First-principles Calculations
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Taiyuan University of Technology,,,,

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    摘要:

    The influence of structural, elastic properties, thermodynamics and electronic properties Al-Y alloy were investigated by using first-principles. The equilibrium lattice constant, elastic constants, and elastic modulus as calculated here agree with results of previous studies. Calculated results of bulk modulus B, shear modulus G, Young’s modulus E, Poisson’s ratio v and Debye temperature all increase as pressure increase, but the opposite is true for heat capacity cp. In addition, the Debye temperature for the phases reduces gradually as follows: Al2Y > Al3Y> AlY. Additionally, the G/B ratio indicates that AlY and Al3Y are ductile materials, while Al2Y is a brittle material, and that the ductility of AlY and Al3Y can be improved with increased pressure, while the brittleness of Al2Y does not improve with increased pressure. Finally, the paper presents and discusses calculations of density of states and charge populations as they are affected by pressure.

    Abstract:

    The influence of structural, elastic properties, thermodynamics and electronic properties Al-Y alloy were investigated by using first-principles. The equilibrium lattice constant, elastic constants, and elastic modulus as calculated here agree with results of previous studies. Calculated results of bulk modulus B, shear modulus G, Young’s modulus E, Poisson’s ratio v and Debye temperature all increase as pressure increase, but the opposite is true for heat capacity cp. In addition, the Debye temperature for the phases reduces gradually as follows: Al2Y > Al3Y> AlY. Additionally, the G/B ratio indicates that AlY and Al3Y are ductile materials, while Al2Y is a brittle material, and that the ductility of AlY and Al3Y can be improved with increased pressure, while the brittleness of Al2Y does not improve with increased pressure. Finally, the paper presents and discusses calculations of density of states and charge populations as they are affected by pressure.

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牛晓峰,黄志伟,王涵,胡磊,侯华.第一性原理研究Al-Y合金在压力作用下的晶胞结构、力学性质、热力学性质和电子结构[J].稀有金属材料与工程,2018,47(5):1325~1332.[NIU Xiao-feng, HUANG Zhi-wei, WANG Han, HU Lei, HOU Hua. Structural, Elastic Properties, Thermodynamic and Electronic Properties of Al-Y Alloy under Pressure from First-principles Calculations[J]. Rare Metal Materials and Engineering,2018,47(5):1325~1332.]
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  • 收稿日期:2016-09-07
  • 最后修改日期:2017-02-20
  • 录用日期:2017-02-20
  • 在线发布日期: 2018-06-08
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