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国家自然科学基金(s11105115)

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  • 3篇2012
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Predictions of pressure-induced structural transition,mechanical and thermodynamic properties of α-and β-Si_(3)N_(4) ceramics:ab initio and quasi-harmonic Debye modeling
2012年
The plane-wave pseudo-potential method within the framework of ab initio technique is used to investigate the structural and elastic properties of α-and β-Si3N4.The ground-state parameters accord quite well with the experimental data.Our calculation reveals that α-Si3N4 can retain its stability to at least 40 GPa when compressed at 300 K.The α → β phase transformation would not occur in a pressure range of 0-40 GPa and a temperature range of 0-300 K.Actually,the α → β transition occurs at 1600 K and 7.98 GPa.For α-and β-Si3N4,the c axes are slightly more incompressible than the a axes.We conclude that β-Si3N4 is a hard material and ductile in nature.On the other hand,β-Si3N4 is also found to be an ionic material and can retain its mechanical stability in a pressure range of 0-10 GPa.Besides,the thermodynamic properties such as entropy,heat capacity,and Debye temperature of α-and β-Si3N4 are determined at various temperatures and pressures.Significant features in these properties are observed at high temperature.The calculated results are in good agreement with available experimental data and previous theoretical values.Many fundamental solid-state properties are reported at high pressure and high temperature.Therefore,our results may provide useful information for theoretical and experimental investigations of the Si3N4 polymorphs.
余本海陈东
全文增补中
Predictions of high-pressure structural, electronic and thermodynamic properties of α-Si_3N_4
2012年
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 α→β transition occurs at 1600 K and 7.98 GPa. Many thermodynamic properties, such as bulk modulus, heat capacity, thermal expansion, Gr/ineisen parameter and Debye temperature of a-Si3N4 were determined at various temperatures and pressures. Significant differ- ences 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.
Benhai YUDong CHENYingbin LIYonglei JIA
关键词:FIRST-PRINCIPLE
mechanical and thermodynamic properties of α-and β-Si3N4 ceramics: ab initio and quasi-harmonic Debye modeling
2012年
The plane-wave pseudo-potential method within the framework of ab initio technique is used to investigate the structural and elastic properties of α-and β-Si3N4. The ground-state parameters accord quite well with the experimental data. Our calculation reveals that α-Si3N4 can retain its stability to at least 40 GPa when compressed at 300 K. The α → β phase transformation would not occur in a pressure range of 0-40 (3Pa and a temperature range of 0 300 K. Actually, the α → β transition occurs at 1600 K and 7.98 GPa. For α-and β-Si3N4, the c axes are slightly more incompressible than the a axes. We conclude that β-Si3N4 is a hard material and ductile in nature. On the other hand, β-Si3N4 is also found to be an ionic material and can retain its mechanical stability in a pressure range of 0 - 010 GPa. Besides, the thermodynamic properties such as entropy, heat capacity, and Debye temperature of α-and β-Si3N4 are determined at various temperatures and pressures. Significant features in these properties are observed at high temperature. The calculated results are in good agreement with available experimental data and previous theoretical values. Many fundamental solid-state properties are reported at high pressure and high temperature. Therefore, our results may provide useful information for theoretical and experimental investigations of the Si3N4 polymorphs.
余本海陈东
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