Effects of Single Doping and Composite Doping of Yttrium and Antimony on the Structural, Thermodynamic, Mechanical, and Electronic Properties of Mg2Si by First Principles
Joint Authors
Zhou, Zhonghao
Zhao, Zhen
Li, Zhi
Source
Issue
Vol. 2019, Issue 2019 (31 Dec. 2019), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2019-03-10
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Zhou, Zhonghao& Zhao, Zhen& Li, Zhi. 2019. Effects of Single Doping and Composite Doping of Yttrium and Antimony on the Structural, Thermodynamic, Mechanical, and Electronic Properties of Mg2Si by First Principles. Journal of Nanomaterials،Vol. 2019, no. 2019, pp.1-8.
https://search.emarefa.net/detail/BIM-1182728
Modern Language Association (MLA)
Zhou, Zhonghao…[et al.]. Effects of Single Doping and Composite Doping of Yttrium and Antimony on the Structural, Thermodynamic, Mechanical, and Electronic Properties of Mg2Si by First Principles. Journal of Nanomaterials No. 2019 (2019), pp.1-8.
https://search.emarefa.net/detail/BIM-1182728
American Medical Association (AMA)
Zhou, Zhonghao& Zhao, Zhen& Li, Zhi. Effects of Single Doping and Composite Doping of Yttrium and Antimony on the Structural, Thermodynamic, Mechanical, and Electronic Properties of Mg2Si by First Principles. Journal of Nanomaterials. 2019. Vol. 2019, no. 2019, pp.1-8.
https://search.emarefa.net/detail/BIM-1182728
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1182728