Predictions of high-pressure structural, electronic and thermodynamic properties of α-Si3N4

金属学报(英文版), 2012, 25(2): 131-140.

^1, , ^2, , ^3, , ^4,

1.College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China

2.College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China

3.College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China

4.College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China

基金项目: This work was supported by the National Natural Science Foundation of China(11105115;11005088) The authors are grateful to Prof.M.A.Blanco and his colleagues for their QHD method.We are also grateful to Prof.P.Giannozzi and his co-workers for the QUANTUM ESPRESSO package the Project of Basic and Advanced Technology of Henan Province of China(112300410021)

Predictions of high-pressure structural, electronic and thermodynamic properties of α-Si3N4

Benhai YU ^1, , Dong CHEN ^2, , Yingbin LI ^3, , Yonglei JIA ^4,

1.College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China

2.College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China

3.College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China

4.College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China

Keywords： First-principle

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,Grüneisen 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.

参考文献

[1]	A. Ziegler;J. C. Idrobo;M. K. Cinibulk;C. Kisielowski;N. D. Browning;R. O. Ritchie .Interface Structure and Atomic Bonding Characteristics in Silicon Nitride Ceramics[J].Science,2004(5702):1768-1770.
[2]	M. A. Blanco;E. Francisco;V. Luana .GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model[J].Computer physics communications,2004(1):57-72.
[3]	L.G. Wang;J.X. Sun;W. Yang;R.G. Tian .Analytic Equation of State and Thermodynamic Properties for α-, β-, and γ-Si_3N_4 Based on Analytic Mean Field Approach[J].Acta Physica Polonica, A. General Physics, Physics of Condensed Matter, Optics and Quantum Electronics, Atomic and Molecular Physics, Applied Physics,2008(4):807-818.
[4]	L.G. Hector Jr.;J.F. Herbst;T.W. Capehart .Electronic structure calculations for LaNi_5 and LaNi_5H_7: energetics and elastic properties[J].Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics,2003(1/2):74-85.

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Predictions of high-pressure structural, electronic and thermodynamic properties of α-Si3N4

参考文献