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Exploring the structural, mechanical, thermodynamic, and electronic properties of (Ni0.66, Zn0.33)3Sn4 ternary intermetallic compounds by the first-principles study

Published online by Cambridge University Press:  20 January 2020

Xiang Lin ,
Weiwei Zhang ,
Zhuo Mao ,
Xiaodong Jian  and
Ping Wu
Xiang Lin
Affiliation:
Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Institute of Advanced Materials Physics, Department of Applied Physics, Institute of Advanced Materials Physics, Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin 300072, People's Republic of China
Weiwei Zhang*
Affiliation:
Institute of Electronic Engineering, China Academy of Engineering Physics, Mianyang 621900, People's Republic of China
Zhuo Mao
Affiliation:
Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Institute of Advanced Materials Physics, Department of Applied Physics, Institute of Advanced Materials Physics, Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin 300072, People's Republic of China
Xiaodong Jian
Affiliation:
National Supercomputer Center in Tianjin, TEDA Tianhe Science and Technology Park, Tianjin, 300457, People's Republic of China
Ping Wu*
Affiliation:
Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Institute of Advanced Materials Physics, Department of Applied Physics, Institute of Advanced Materials Physics, Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin 300072, People's Republic of China
*
a)Address all correspondence to these authors. e-mail: zhangweiwei0509103@163.com
b)e-mail: pingwu@tju.edu.cn
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Abstract

Using the first-principles calculation combined with the structure searching method, the ternary intermetallic compound (IMC) (Ni0.66, Zn0.33)3Sn4 with $R\bar 3m$ space group is predicted. The energetic, dynamic, thermal, and mechanical stabilities of the (Ni0.66, Zn0.33)3Sn4 IMC are confirmed. The mechanical, thermodynamic, and electronic characteristics at different pressures from 0 to 20 Gpa for the (Ni0.66, Zn0.33)3Sn4 IMC are also investigated. The results show that the (Ni0.66, Zn0.33)3Sn4 IMC possesses a ductile trait within 20 Gpa and that pressurization can increase its elastic modulus, hardness, anisotropy, Debye temperature, and minimum thermal conductivity. At a given pressure, the thermal expansion coefficient α increases significantly below 200 K, and then its increase rate approaches a linear mode as the temperature increases. Compared with the case of 0 GPa, the shapes of the total density of states and partial density of states for the (Ni0.66, Zn0.33)3Sn4 IMC change slightly at pressure 20 Gpa, implying that its structure is still stable under pressure 20 GPa.

Keywords

(Ni0.66, Zn0.33)3Sn4 IMCstructural searchstabilitymechanical propertythermodynamic propertyelectronic property
Type
Article
Information
Journal of Materials Research , Volume 35 , Issue 3 , 14 February 2020 , pp. 263 - 271
Copyright
Copyright © Materials Research Society 2020

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