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First-principles study of structural, elastic and thermodynamic properties of Ni–Sn–P intermetallics

Published online by Cambridge University Press:  05 January 2017

Yali Tian  and
Ping Wu
Yali Tian*
Affiliation:
Department of Applied Physics, Tianjin University of Commerce, Tianjin 300134, People’s Republic of China; and 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
Ping Wu*
Affiliation:
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: tianyali@126.com
b) e-mail: pingwu@tju.edu.cn
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Abstract

First-principles calculations are performed to investigate the structural, elastic, and thermodynamic properties of Ni3SnP, Ni2SnP, Ni10SnP3, and Ni2P (here, Ni2P is used for comparison with Ni2SnP). Through calculation, the three ternary Ni–Sn–P intermetallics are all thermodynamic stable but Ni3SnP is elastically unstable. Ni2SnP has the largest degree of elastic anisotropy and is more brittle than Ni2P while Ni10SnP3 is close to be isotropic. The Debye temperature together with the Cahill’s model and Clark’s model are used to investigate the thermal conductivity of the compounds. The Debye temperature follows the sequence of Ni10SnP3 > Ni2SnP > Ni2P. Based on the Clark’s model, the minimum thermal conductivity is ranked as Ni10SnP3 > Ni2P > Ni2SnP which means the heat transfer property of Ni2SnP is lower than Ni2P when the temperature is higher than Debye temperature. The electronic density of states is analyzed. The origin of the elastic anisotropy of Ni2SnP is investigated.

Keywords

elastic propertiesthermal conductivityelectronic structure
Type
Articles
Information
Journal of Materials Research , Volume 32 , Issue 3 , 14 February 2017 , pp. 512 - 521
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Copyright
Copyright © Materials Research Society 2017 

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Footnotes

Contributing Editor: Susan B. Sinnott

References

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