文献详情
Effects of Single Doping and Composite Doping of Yttrium and Antimony on the Structural, Thermodynamic, Mechanical, and Electronic Properties of Mg2Si by First Principles
文献类型：期刊
通讯作者：Zhao, Z (reprint author), Anshan Normal Univ, Sch Chem & Life Sci, Anshan 114007, Peoples R China.
期刊名称：JOURNAL OF NANOMATERIALS影响因子和分区
年：2019
ISSN：1687-4110
所属部门：化学系
摘要：The structural, stability, thermodynamic, mechanical, and electronic properties of Y and Sb doped into Mg2Si were studied by first principles. The results show that the stable structures are Mg7Si4Y, Mg8Si4Sb, Mg6Si4YSb, and Mg7Si4YSb. Mg8Si4Sb has the largest ductility among them. Y doping causes strong orbital hybridization between Mg (2p) and Y (4d), while Sb doping causes strong orbital hybridization between Mg (2p), Si (3p), and Sb (5p). However, the thermal conductivity and hardness of Mg2 ...More
The structural, stability, thermodynamic, mechanical, and electronic properties of Y and Sb doped into Mg2Si were studied by first principles. The results show that the stable structures are Mg7Si4Y, Mg8Si4Sb, Mg6Si4YSb, and Mg7Si4YSb. Mg8Si4Sb has the largest ductility among them. Y doping causes strong orbital hybridization between Mg (2p) and Y (4d), while Sb doping causes strong orbital hybridization between Mg (2p), Si (3p), and Sb (5p). However, the thermal conductivity and hardness of Mg2Si will be reduced by Y and Sb doping. The conductivity of Mg8Si4Sb is the best. The anisotropy of the {100}, {010}, and {001} surfaces will increase once doped with Y or Sb. Mg8Si4Sb has the highest degree of anisotropy. ...Hide

DOI：10.1155/2019/6307163
百度学术：Effects of Single Doping and Composite Doping of Yttrium and Antimony on the Structural, Thermodynamic, Mechanical, and Electronic Properties of Mg2Si by First Principles
语言：外文
被引频次：1
基金：Key Fund Project [51634004]; Doctoral Scientific Research Foundation of Liaoning Province [20180551213]; Key Laboratory of Chemical Metallurgy Engineering of Liaoning Province, University of Science and Technology Liaoning [USTLKFSY201711]; Fund Project of University of Science and Technology Liaoning [2017YY02]
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