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First-principles studies of lattice dynamics and thermal properties of Mg2Si1−xSnx

Published online by Cambridge University Press:  14 August 2015

Xiaohua Liu ,
Yi Wang ,
Jorge O. Sofo ,
Tiejun Zhu ,
Long-Qing Chen  and
Xinbing Zhao
Xiaohua Liu
Affiliation:
State Key Laboratory of Silicon Materials, School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, People's Republic of China
Yi Wang*
Affiliation:
Department of Materials Science and Engineering, Pennsylvania State University, University Park, Pennsylvania 16802, USA
Jorge O. Sofo
Affiliation:
Department of Materials Science and Engineering, Pennsylvania State University, University Park, Pennsylvania 16802, USA; and Department of Physics and Material Research Institute, Pennsylvania State University, University Park, Pennsylvania 16802, USA
Tiejun Zhu
Affiliation:
State Key Laboratory of Silicon Materials, School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, People's Republic of China
Long-Qing Chen
Affiliation:
Department of Materials Science and Engineering, Pennsylvania State University, University Park, Pennsylvania 16802, USA
Xinbing Zhao*
Affiliation:
State Key Laboratory of Silicon Materials and School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, People's Republic of China
*
b)e-mail: yuw3@psu.edu
a)Address all correspondence to these authors. e-mail: zhaoxb@zju.edu.cn
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Abstract

We present the results of a mixed-space approach, based on first-principles calculations, to investigate phonon dispersions and thermal properties of Mg2Si and Mg2Sn, including the bulk modulus, Grüneisen parameter, heat capacity, and Debye temperature. It is shown that good agreements are obtained between the calculated results and available experimental data for both phonon dispersions and thermal properties. The phonon dispersions are accurately calculated compared with experimental data due to the high-quality description of LO–TO splitting and transverse acoustic branches along the Γ-K-X symmetry line. We also calculate the heat capacity CP and Debye temperature of Mg2Si1−xSnx alloys (x = 0.375, 0.5, 0.625, 0.875). The CP values at high temperature range from 0.5 to 0.7 J/g/K and ΘD values at room temperature from 332 to 384 K as the Sn content decreases from 0.875 to 0.375.

Keywords

mixed-space approachphonon dispersionsthermal properties
Type
Articles
Information
Journal of Materials Research , Volume 30 , Issue 17: Focus Issue: Advances in Thermoelectric Materials II , 14 September 2015 , pp. 2578 - 2584
Copyright
Copyright © Materials Research Society 2015 

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References

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