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Acta Metall Sin(English)  2012, Vol. 25 Issue (2): 131-140    DOI: 10.11890/1006-7191-122-131
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Predictions of high-pressure structural, electronic and thermodynamic properties of α-Si3N4
Benhai YU, Dong CHEN, Yingbin LI, Yonglei JIA
College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China
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Abstract  The plane-wave pseudo-potential method within the framework of first-principles technique is used to investigate the fundamental structural properties of Si3N4. The calculated ground-state parameters agree quite well with the experimental data. Our calculation reveals that α-Si3N4 can retain its stability to at least 45 GPa when compressed below 300 K. No phase transition can be seen in the pressure range of 0--45 GPa and the temperature range of 0--300 K. Actually, the αβ transition occurs at 1600 K and 7.98 GPa. Many thermodynamic properties, such as bulk modulus, heat capacity, thermal expansion, Gruneisen parameter and Debye temperature of α-Si3N4 were determined at various temperatures and pressures. Significant differences in these properties were observed at high temperature and high pressure. The calculated results are in good agreement with the available experimental data and previous theoretical values. Therefore, our results may provide useful information for theoretical and experimental investigations of the N-based hard materials like α-Si3N4.
Key words:  First-principle      Bulk modulus      Density of state      Debye temperature     
Received:  15 August 2011      Published:  11 April 2012
ZTFLH:  O792  

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Benhai YU, Dong CHEN, Yingbin LI, Yonglei JIA. Predictions of high-pressure structural, electronic and thermodynamic properties of α-Si3N4. Acta Metall Sin(English), 2012, 25(2): 131-140.

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