Investigations of high-pressure and high-temperature behaviors of the newly-discovered willemite-Ⅱ and post-phenacite silicon nitrides

doi:10.1088/1674-1056/22/12/126301

Abstract Using the first-principles method of the plane-wave pseudo-potential, the structural properties of the newly-discovered willemite-Ⅱ Si₃N₄ (wⅡ phase) and post-phenacite Si₃N₄ (δ phase) are investigated. The α phase is predicted to undergo a first-order α→wⅡ phase transition at 18.6 GPa and 300 K. Within the quasi-harmonic approximation (QHA), the α→wⅡ phase boundary is also obtained. When the well-known β→γ transition is suppressed by some kinetic reasons, the β→δ phase transformation could be observed in the phase diagram. Besides, the temperature dependences of the cell volume,thermal expansion coefficient, bulk modulus, specific heat, entropy and Debye temperature of the involved phases are determined from the non-equilibrium free energies. The thermal expansion coefficients of wⅡ-Si₃N₄ show no negative values in a pressure range of 0-30 GPa, which implies that the wⅡ-Si₃N₄ is mechanically stable. More importantly, the δ-Si₃N₄ is found to be a negative thermal expansion material. Further experimental investigations may be required to determine the physical properties of wⅡ- and δ-Si₃N₄ with higher reliability.

Keywords: first-principles nitrides phase boundary thermal property

Received: 23 March 2013
Revised: 13 May 2013
Accepted manuscript online:

PACS:	63.20.dk	(First-principles theory)
	81.05.Je	(Ceramics and refractories (including borides, carbides, hydrides, nitrides, oxides, and silicides))
	81.30.-t	(Phase diagrams and microstructures developed by solidification and solid-solid phase transformations)
	65.40.-b	(Thermal properties of crystalline solids)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11005088 and 11105115), the Key Project of Henan Educational Committee, China (Grant No. 12A140010), and the Special Foundation for Young Teacher of Xinyang Normal University, China (Grant No. 2011084).

Corresponding Authors: Chen Dong
E-mail: chchendong2010@163.com

Cite this article:

Chen Dong (陈东) Investigations of high-pressure and high-temperature behaviors of the newly-discovered willemite-Ⅱ and post-phenacite silicon nitrides 2013 Chin. Phys. B 22 126301

[1]	Southworth D R, Barton R A, Verbridge S S, Ilic B, Fefferman A D, Craighead H G and Parpia J M 2009 Phys. Rev. Lett. 102 225503
[2]	Zhang C, Sun J X, Tian R G and Zou S Y 2007 Acta Phys. Sin. 56 5969 (in Chinese)
[3]	Kruger M B, Nguyen J H, Li Y M, Caldwell W A, Manghnani M H and Jeanloz R 1997 Phys. Rev. B 55 3456
[4]	Ding W G, Sang Y G, Yu W, Yang Y B, Teng X Y and Fu G S 2012 Acta Phys. Sin. 61 247304 (in Chinese)
[5]	Ponce F A and Bour D P 1997 Nature 386 351
[6]	Liu H X, Li B, Li J, Yuan B and Hao Y 2010 Chin. Phys. B 19 127303
[7]	Xu B, Dong J, McMillan P, Shebanova O and Salamat A 2011 Phys. Rev. B 84 014113
[8]	Kuwabara A, Matsunaga K and Tanaka I 2008 Phys. Rev. B 78 064104
[9]	Zerr A, Miehe G, Serghiou G, Schwarz M, Kroke E, Riedel R, Fuess H, Kroll P and Boehler R 1999 Nature 400 340
[10]	Wang L G, Sun J X, Yang W and Tian R G 2008 Acta Phys. Pol. A 114 807
[11]	Kroll P 2003 J. Solid State Chem. 176 530
[12]	Ding W C, Liu Y, Zhang Y, Guo J C, Zuo Y H, Cheng B W, Yu J Z and Wang Q M 2009 Chin. Phys. B 18 3044
[13]	Togo A and Kroll P 2008 J. Comput. Chem. 29 2255
[14]	Wendel J A and Goddard Ⅲ W A 1992 J. Chem. Phys. 97 5048
[15]	Ching W Y, Xu Y N, Gale J D and Rühle M 1998 J. Am. Ceram. Soc. 81 3189
[16]	Tatsumi K, Tanaka I and Adachi H 2002 J. Am. Ceram. Soc. 85 7
[17]	Jiang J Z, Lindelov H, Gerward L, Ståhl K, Recio J M, Mori-Sanchez P, Carlson S, Mezouar M, Dooryhee E, Fitch A and Frost D J 2002 Phys. Rev. B 65 161202
[18]	Fang C M, de Wijs G A, Hintzen H T and de With G 2003 J. Appl. Phys. 93 5175
[19]	Ching W Y, Mo S D, Ouyang L Z and Rulis P 2002 J. Am. Ceram. Soc. 85 75
[20]	Dong J J, Sankey O F, Deb S K, Wolf G and McMillan P F 2000 Phys. Rev. B 61 11979
[21]	Yashima M, Ando Y and Tabira Y 2007 J. Phys. Chem. B 111 3609
[22]	Liu A Y and Cohen M L 1990 Phys. Rev. B 41 10727
[23]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[24]	Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti G L, Cococcioni M, Dabo I, Corso A D, de Gironcoli S, Fabris S, Fratesi G, Gebauer R, Gerstmann U, Gougoussis C, Kokalj A, Lazzeri M, Martin-Samos L, Marzari N, Mauri F, Mazzarello R, Paolini S, Pasquarello A, Paulatto L, Sbraccia C, Scandolo S, Sclauzero G, Seitsonen A P, Smogunov A, Umari P and Wentzcovitch R M 2009 J. Phys.: Condens. Matter 21 395502
[25]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[26]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[27]	Blanco M A, Francisco E and Luaňa V 2004 Comput. Phys. Commun. 158 57
[28]	Murnaghan F D 1944 Proc. Natl. Acad. Sci. USA 30 238
[29]	Sin’ko G V and Smirnov N V 2002 J. Phys.: Condens. Matter 14 6989
[30]	Hu Q M, Lu S and Yang R 2008 Phys. Rev. B 78 052102
[31]	Yu B H, Chen D, Li Y B and Jia Y L 2012 Acta Metall. Sin. (Engl. Lett.) 25 131
[32]	Yu B H and Chen D 2012 Chin. Phys. B 21 060508
[33]	Wendel J A and Goddard Ⅲ W A 1992 J. Chem. Phys. 97 5048
[34]	Yu B H and Chen D 2012 Physica B 407 4660
[35]	Debye P 1912 Ann. Phys. 39 789
[36]	Terki R, Bertrand G, Aourag H and Coddet C 2008 J. Alloys Compd. 456 508

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Investigations of high-pressure and high-temperature behaviors of the newly-discovered willemite-Ⅱ and post-phenacite silicon nitrides

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