,First-Principles Calculations of Phase Transition and Stability of Si2CN4 under High Pressure

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A pressure-induced phase transition and stability in Si~CN4 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 29.9 GPa and 27.5 GPa predicted by thermodynamic method respectively. Under ambient condition, all of the three Si2CN4 polymorphs are metastable with positive formation enthalpy. Unlike the stability of Si2N4 polymorphs, α-Si2CN4 is more stable than the β phase.
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