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

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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.

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ACKNOWLEDGMENTS

We greatly appreciate low temperature measurement of CP by Mr. Tiansong Zhang and Prof. Xun Shi at Shanghai Institute of Ceramics, Chinese Academy of Science. Most of the research presented in this study was performed during Ms. X.H. Liu’s visit to Penn State with her visit supported by the School of Materials Science and Engineering at Zhejiang University through an International Student Exchange Program. The work was also supported by the National Basic Research Program of China (2013CB632503), the National Natural Science Foundation of China (51171171 and 51271165), the Program for New Century Excellent Talents in University (NCET-12-0495), and the US DOE Basic Sciences under Grant No. DOE DE-FG02-07ER46417 (Y.W. and L. Chen).

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Authors and Affiliations

  1. State Key Laboratory of Silicon Materials, School of Materials Science and Engineering, Zhejiang University, Hangzhou, 310027, People’s Republic of China

    Xiaohua Liu, Tiejun Zhu & Xinbing Zhao

  2. Department of Materials Science and Engineering, Pennsylvania State University, University Park, Pennsylvania, 16802, USA

    Yi Wang, Jorge O. Sofo & Long-Qing Chen

  3. Department of Physics and Material Research Institute, Pennsylvania State University, University Park, Pennsylvania, 16802, USA

    Jorge O. Sofo

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  1. Xiaohua Liu
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  2. Yi Wang
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  3. Jorge O. Sofo
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  6. Xinbing Zhao
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Correspondence to Yi Wang or Xinbing Zhao.

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Liu, X., Wang, Y., Sofo, J.O. et al. First-principles studies of lattice dynamics and thermal properties of Mg2Si1− xSnx. Journal of Materials Research 30, 2578–2584 (2015). https://doi.org/10.1557/jmr.2015.229

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