First-principles studies of lattice dynamics and thermal properties of Mg sub(2)Si sub(1-x)Sn sub(x)

We present the results of a mixed-space approach, based on first-principles calculations, to investigate phonon dispersions and thermal properties of Mg sub(2)Si and Mg sub(2)Sn, including the bulk modulus, Grueneisen parameter, heat capacity, and Debye temperature. It is shown that good agreements...

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Bibliographic Details
Published in:Journal of materials research 2015-09, Vol.30 (17), p.2578-2584
Main Authors: Liu, Xiaohua, Wang, Yi, Sofo, Jorge O, Zhu, Tiejun, Chen, Long-Qing, Zhao, Xinbing
Format: Article
Language:English
Subjects:
Debye temperature
Dispersions
Intermetallic compounds
Intermetallics
Magnesium compounds
Mathematical analysis
Phonons
Silicides
Specific heat
Thermal properties
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Summary:We present the results of a mixed-space approach, based on first-principles calculations, to investigate phonon dispersions and thermal properties of Mg sub(2)Si and Mg sub(2)Sn, including the bulk modulus, Grueneisen 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 Gamma -K-X symmetry line. We also calculate the heat capacity C sub(P) and Debye temperature of Mg sub(2)Si sub(1-x)Sn sub(x) alloys (x = 0.375, 0.5, 0.625, 0.875). The C sub(P) values at high temperature range from 0.5 to 0.7 J/g/K and Theta sub(D) values at room temperature from 332 to 384 K as the Sn content decreases from 0.875 to 0.375.
ISSN:0884-2914
2044-5326
DOI:10.1557/jmr.2015.229