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
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
摘要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.
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.
DU Hui-Jing;GUO Li-Cong;LI Dong-Chun;YU Dong-Li;HE Ju-Long. First-Principles Calculations of Phase Transition and Stability of Si2CN4 under High Pressure[J]. 中国物理快报, 2009, 26(1): 16403-016403.
DU Hui-Jing, GUO Li-Cong, LI Dong-Chun, YU Dong-Li, HE Ju-Long. First-Principles Calculations of Phase Transition and Stability of Si2CN4 under High Pressure. Chin. Phys. Lett., 2009, 26(1): 16403-016403.
[1] Haines J, Leger J M et al 2001 Ann. Rev. Mater.Sci. 1 31 [2] Sung C M and Sung M 1996 Mater. Chem. Phys. 143 [3] Chen L C et al 1996 Diamond Relat. Mater. 5514 [4] Badzian A et al 1999 Thin Solid Films 354 148 [5] Chang H L and Cheng T K 2001 Diam. Relat. Mater. 10 1910 [6] Du H J et al 2009 Diamond Relat. Mater. (in press) [7] Zhang X Y et al 2008 J. Appl. Phys. 103 083533 [8] Chen C W et al 2004 Diamond Relat. Mate. 13 1158 [9] Wang C Z et al 1998 J. Appl. Phys. 83 1975 [10] Ching W Y et al 2002 Am. Ceram. Soc. 85 75 [11] Zerr A et al 1999 Nature 400 340 [12] Hohenberg P and Kohn W 1964 Phys. Rev. B 136864 [13] Vanderbilt D 1990 Phys. Rev. B 41 7892 [14] Ching W Y, Ouyang L Z and Gale J D 2000 Phys. Rev.B 61 8696 [15] Blanco M A, Francisco E and Luana V 2004 Comput.Phys. Commun. 158 57 [16] Grun R 1979 Acta Crystallogr. Sect. B: Struct.Crystallogr. Cryst. Chem. 35 800 [17] Belkada R, Shibayanagi T and Naka M 2000 J. Am.Ceram. Soc. 83 2449 [18] Ching W Y, Huang M Z and Mo S D 2000 J. Am. Ceram.Soc. 83 780 [19] Chang Y K et al 1998 Phys. Rev. B 58 9018 [20] Jedrzejowski P et al 2004 Thin Solid Films 447201 [21] Chen X Q et al 2003 Acta Mater. 51 1239 [22] Lebacq O et al 1998 J. Alloys Compd. 264 31 [23] Venables J A et al 1974 Acta Cryst. B 30 929
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