| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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First-Principles Calculations of Phase Transition and Stability of Si2CN4 under High Pressure |
| DU Hui-Jing1,2, GUO Li-Cong3, LI Dong-Chun1, YU Dong-Li1, HE Ju-Long1 |
| 1State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 0660042College of science, Yanshan University, Qinhuangdao 0660043College of Materials Science and Engineering, Hebei University of Science and Technology, Shijiazhuang 050018 |
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| Cite this article: |
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DU Hui-Jing, GUO Li-Cong, LI Dong-Chun et al 2009 Chin. Phys. Lett. 26 016403 |
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Abstract A pressure-induced phase transition and stability in Si2CN4 polymorphs under high pressure are studied by first-principles calculations. The result shows that the phase transition pressure of α- and β-Si2CN4 to the cubic spinal phase is 29.9GPa and 27.5GPa predicted by thermodynamic method respectively. Under ambient condition, all of the three Si2CN4 polymorphs are metastable with positive formation enthalpy. Unlike the stability of Si3N4 polymorphs, α-Si2CN4 is more stable than the β phase.
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| Keywords:
64.60.-i
71.15.Mb
81.05.Zx
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Received: 10 October 2008
Published: 24 December 2008
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| PACS: |
64.60.-i
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(General studies of phase transitions)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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81.05.Zx
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(New materials: theory, design, and fabrication)
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