Please wait a minute...
Chin. Phys. B, 2013, Vol. 22(2): 023104    DOI: 10.1088/1674-1056/22/2/023104
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

Pressure-induced phase transition in silicon nitride material

Chen Dong (陈东), Yu Ben-Hai (余本海)
College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China
Abstract  The equilibrium crystal structures, lattice parameters, elastic constants, and elastic moduli of the polymorphs α-, β-, and γ-Si3N4, have been calculated by first-principles method. β-Si3N4 is ductile in nature and has an ionic bonding. γ-Si3N4 is found to be a brittle material and has covalent chemical bonds, especially at high pressures. The phase boundary of the βγ transition is obtained and a positive slope is found. This indicates that at higher temperatures it requires higher pressures to synthesize γ-Si3N4. On the other hand, the αγ phase boundary can be described as P=14.37198+3.27×10-3T-7.83911×10-7T2-3.13552×1010T3. The phase transition from α- to γ-Si3N4 occurs at 16.1~GPa and 1700~K. Then, the dependencies of bulk modulus, heat capacity, and thermal expansion on the pressure P are obtained in the ranges of 0~GPa-30~GPa and 0~K-2000~K. Significant features in these properties are observed at high temperatures. It turns out that the thermal expansion of γ-Si3N4 is larger than that of α-Si3N4 over wide pressure and temperature ranges. The evolutions of the heat capacity with temperature for the Si3N4 polymorphs are close to each other, which are important for possible applications of Si3N4.
Keywords:  density functional theory      semiconductor      heat capacity      bulk modulus  
Received:  21 April 2012      Revised:  16 July 2012      Accepted manuscript online: 
PACS:  31.15.E-  
  61.72.uj (III-V and II-VI semiconductors)  
  65.40.Ba (Heat capacity)  
  62.20.d  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11005088 and 11105115); the Project of Basic and Advanced Technology of Henan Province of China (Grant No. 112300410021); and the Key Project of Henan Educational Committee (Grant No. 12A140010).
Corresponding Authors:  Yu Ben-Hai     E-mail:  chchendong2010@163.com

Cite this article: 

Chen Dong (陈东), Yu Ben-Hai (余本海) Pressure-induced phase transition in silicon nitride material 2013 Chin. Phys. B 22 023104

[1] Mori-Sánchez P, Marqués M, Beltrán A, Jiang J Z, Gerward L and Recio J M 2003 Phys. Rev. B 68 064115
[2] Xu B, Dong J, McMillan P, Shebanova O and Salamat A 2011 Phys. Rev. B 84 014113
[3] Kuwabara A, Matsunaga K and Tanaka I 2008 Phys. Rev. B 78 064104
[4] Hintze H T, Hendrix M R M M, Wondergem H, Fang C M, Sekine T and de With G 2003 J. Alloy. Compd. 351 40
[5] Zerr A, Kempf M, Schwarz M, Kroke E, Göken M and Riedel R 2002 J. Am. Ceram. Soc. 85 86
[6] Ding W, Liu Y, Zhang Y, Guo J, Zuo Y, Cheng B, Yu J and Wang Q 2009 Chin. Phys. B 18 3044
[7] Kiefer B, Shieh S R, Duffy T S and Sekine T 2005 Phys. Rev. B 72 014102
[8] Ching W Y, Mo S D, Ouyang L Z and Rulis P 2002 J. Am. Ceram. Soc. 85 75
[9] Zerr A, Miehe G, Serghiou G, Schwarz M, Kroke E, Riedel R, Fueb H, Kroll P and Boehler R 1999 Nature 400 340
[10] Schwarz M, Miehe G, Zerr A, Kroke E, Poe B T, Fuess H and Riedel R 2000 Adv. Mater. 12 883
[11] Soignard E, Somayazulu M, Dong J J, Sankey O F and McMillan P F 2001 J. Phys.: Condens. Matter 13 557
[12] Wang L G, Sun J X, Yang W and Tian R G 2008 Acta Phys. Pol. A 114 807
[13] Chen L W and Chen C H 1994 Chin. Phys. Lett. 11 281
[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] Togo A and Kroll P 2008 NIC Symposium 39 95
[17] Kruger M B, Nguyen J H, Li Y M, Caldwell W A, Manghnani M H and Jeanloz R 1997 Phys. Rev. B 55 3456
[18] Ordonez S, Iturriza I and Castro F 1999 J. Mater. Sci. 34 147
[19] Fang C M, de Wijs G A, Hintzen H T and de With G 2003 J. Appl. Phys. 93 5175
[20] Meléndez-Martínez J J and Domínguez-Rodríguez A 2004 Prog. Mater. Sci. 49 19
[21] Bermudez V M 2005 Surf. Sci. 579 11
[22] Belkada R, Kohyama M, Shibayanagi T and Naka M 2002 Phys. Rev. B 65 092104
[23] Ching W Y, Ouyang L Z and Gale J D 2000 Phys. Rev. B 61 8696
[24] Weiss J 1981 Ann. Rev. Mater. Sci. 11 381
[25] Grün R 1979 Acta Cryst. B 35 800
[26] Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
[27] Giannozzi P, Baroni S, Bonini N, et al. 2009 J. Phys.: Condens. Matter 21 395502
[28] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[29] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[30] Blanco M A, Francisco E and Luaňa V 2004 Comput. Phys. Commun. 158 57
[31] Murnaghan F D 1944 Proc. Natl. Acad. Sci. USA 30 238
[32] Marian C M, Gastreich M and Gale J D 2000 Phys. Rev. B 62 3117
[33] Hirosaki N, Ogata S, Kocer C, Kitagawa H and Nakamura Y 2002 Phys. Rev. B 65 134110
[34] Yashima M, Ando Y and Tabira Y 2007 J. Phys. Chem. B 111 3609
[35] Borgen O and Seip H M 1961 Acta Chem. Scand. 15 1789
[36] Priest H F, Burns F C, Priest G L and Skaar E C 1973 J. Am. Ceram. Soc. 56 395
[37] Jiang C, Lin Z and Zhao Y 2009 Phys. Rev. Lett. 103 185501
[38] Pugh S F 1954 Philos. Mag. 45 823
[39] Han I S, Seo D W, Kim S Y, Hong K S, Guahk K H and Lee K S 2008 J. Eur. Ceram. Soc. 28 1057
[40] Shein I R and Ivanovskii A I 2008 Scr. Mater. 59 1099
[41] Haines J, Léger J M and Bocquillon G 2001 Ann. Rev. Mater. Res. 31 1
[42] Wang H, Chen Y, Kaneta Y and Iwata S 2006 J. Phys.: Condens. Matter 18 10663
[43] Wang A, Shang S, Du Y, Kong Y, Zhang L, Chen L, Zhao D and Liu Z 2010 Comput. Mater. Sci. 48 705
[44] Dodd S P, Cankurtaran M, Saunders G A and James B 2001 J. Mater. Sci. 36 2557
[45] Watari K 2001 J. Ceram. Soc. Jpn. 109 S7
[46] Vogelgesang R, Grimsditch M and Wallace J S 2000 Appl. Phys. Lett. 76 982
[47] Southworth D R, Barton R A, Verbridge S S, Llic B, Fefferman A D, Craighead H G and Parpia J M 2009 Phys. Rev. Lett. 102 225503
[48] Shebanova O, Soignard E and Mcmillan P F 2006 High Pres. Res. 26 87
[49] Kroll P, Milko M and Anorg Z 2003 Allg. Chem. 629 1737
[50] Goumri-Said S and Kanoun M B 2008 Comput. Mater. Sci. 43 243
[51] Kleinman L 1962 Phys. Rev. 128 2614
[52] Ghebouli B, Ghebouli M A, Fatmi M and Bouhemadou A 2010 Solid State Commun. 156 1896
[53] Kocer C, Hirosaki N and Ogata S 2003 Phys. Rev. B 67 035210
[54] Dong J J, Deslippe J, Sankey O F, Soignard E and McMillan P F 2003 Phys. Rev. B 67 094104
[55] Schwarz M R 2003 High Pressure Synthesis of Novel Hard Materials: Spinel-Si3N4 and Derivates (Kassel: Kassel Press)
[56] Sekine T, Tansho M and Kanzaki M 2001 Appl. Phys. Lett. 78 3050
[57] Chen X R, Li X F, Cai L C and Zhu J 2006 Solid State Commun. 139 246
[58] Jiang J Z, Kragh F, Frost D J, Ståhl K and Lindelov H 2001 J. Phys.: Condens. Matter 13 L515
[59] Togo A and Kroll P 2008 J. Comput. Chem. 29 2255
[60] Zhang Y, Navrotsky A and Sekine T 2006 J. Mar. Res. 21 41
[61] Sekine T, He H, Kobayashi T, Zhang M and Xu F 2000 Appl. Phys. Lett. 76 3706
[62] Loong C K, Vashishta P, Kalia R K and Ebbsjö I 1995 Europhys. Lett. 31 201
[63] Yeheskel O and Gefen Y 1985 Mater. Sci. Eng. 71 95
[64] Srinivasa S R, Cartz L, Jorgensen J D, Worlton T G, Beyerlein R and Billy M 1977 J. Appl. Crystallogr. 10 167
[65] Jiang J Z, Lindelv H, Gerward L, Stahl 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
[66] Reeber R R 2005 Therm. Conduct. 27 525
[67] Zhang C, Sun J X, Tian R G and Zou S Y 2007 Acta Phys. Sin. 56 5969 (in Chinese)
[1] First-principles study of the bandgap renormalization and optical property of β-LiGaO2
Dangqi Fang(方党旗). Chin. Phys. B, 2023, 32(4): 047101.
[2] Mode characteristics of VCSELs with different shape and size oxidation apertures
Xin-Yu Xie(谢新宇), Jian Li(李健), Xiao-Lang Qiu(邱小浪), Yong-Li Wang(王永丽), Chuan-Chuan Li(李川川), Xin Wei(韦欣). Chin. Phys. B, 2023, 32(4): 044206.
[3] Predicting novel atomic structure of the lowest-energy FenP13-n(n=0-13) clusters: A new parameter for characterizing chemical stability
Yuanqi Jiang(蒋元祺), Ping Peng(彭平). Chin. Phys. B, 2023, 32(4): 047102.
[4] A theoretical study of fragmentation dynamics of water dimer by proton impact
Zhi-Ping Wang(王志萍), Xue-Fen Xu(许雪芬), Feng-Shou Zhang(张丰收), and Xu Wang(王旭). Chin. Phys. B, 2023, 32(3): 033401.
[5] Plasmonic hybridization properties in polyenes octatetraene molecules based on theoretical computation
Nan Gao(高楠), Guodong Zhu(朱国栋), Yingzhou Huang(黄映洲), and Yurui Fang(方蔚瑞). Chin. Phys. B, 2023, 32(3): 037102.
[6] Crystal and electronic structure of a quasi-two-dimensional semiconductor Mg3Si2Te6
Chaoxin Huang(黄潮欣), Benyuan Cheng(程本源), Yunwei Zhang(张云蔚), Long Jiang(姜隆), Lisi Li(李历斯), Mengwu Huo(霍梦五), Hui Liu(刘晖), Xing Huang(黄星), Feixiang Liang(梁飞翔), Lan Chen(陈岚), Hualei Sun(孙华蕾), and Meng Wang(王猛). Chin. Phys. B, 2023, 32(3): 037802.
[7] Li2NiSe2: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K
Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成), and Zhong-Yi Lu(卢仲毅). Chin. Phys. B, 2023, 32(3): 037501.
[8] Ferroelectricity induced by the absorption of water molecules on double helix SnIP
Dan Liu(刘聃), Ran Wei(魏冉), Lin Han(韩琳), Chen Zhu(朱琛), and Shuai Dong(董帅). Chin. Phys. B, 2023, 32(3): 037701.
[9] Experiment and simulation on degradation and burnout mechanisms of SiC MOSFET under heavy ion irradiation
Hong Zhang(张鸿), Hongxia Guo(郭红霞), Zhifeng Lei(雷志锋), Chao Peng(彭超), Zhangang Zhang(张战刚), Ziwen Chen(陈资文), Changhao Sun(孙常皓), Yujuan He(何玉娟), Fengqi Zhang(张凤祁), Xiaoyu Pan(潘霄宇), Xiangli Zhong(钟向丽), and Xiaoping Ouyang(欧阳晓平). Chin. Phys. B, 2023, 32(2): 028504.
[10] Effects of π-conjugation-substitution on ESIPT process for oxazoline-substituted hydroxyfluorenes
Di Wang(汪迪), Qiao Zhou(周悄), Qiang Wei(魏强), and Peng Song(宋朋). Chin. Phys. B, 2023, 32(2): 028201.
[11] High-order harmonic generation of the cyclo[18]carbon molecule irradiated by circularly polarized laser pulse
Shu-Shan Zhou(周书山), Yu-Jun Yang(杨玉军), Yang Yang(杨扬), Ming-Yue Suo(索明月), Dong-Yuan Li(李东垣), Yue Qiao(乔月), Hai-Ying Yuan(袁海颖), Wen-Di Lan(蓝文迪), and Mu-Hong Hu(胡木宏). Chin. Phys. B, 2023, 32(1): 013201.
[12] A field-effect WSe2/Si heterojunction diode
Rui Yu(余睿), Zhe Sheng(盛喆), Wennan Hu(胡文楠), Yue Wang(王越), Jianguo Dong(董建国), Haoran Sun(孙浩然), Zengguang Cheng(程增光), and Zengxing Zhang(张增星). Chin. Phys. B, 2023, 32(1): 018505.
[13] Single-mode lasing in a coupled twin circular-side-octagon microcavity
Ke Yang(杨珂), Yue-De Yang(杨跃德), Jin-Long Xiao(肖金龙), and Yong-Zhen Huang(黄永箴). Chin. Phys. B, 2022, 31(9): 094205.
[14] Lateral characteristics improvements of DBR laser diode with tapered Bragg grating
Qi-Qi Wang(王琦琦), Li Xu(徐莉), Jie Fan(范杰), Hai-Zhu Wang(王海珠), and Xiao-Hui Ma(马晓辉). Chin. Phys. B, 2022, 31(9): 094204.
[15] First-principles study of a new BP2 two-dimensional material
Zhizheng Gu(顾志政), Shuang Yu(于爽), Zhirong Xu(徐知荣), Qi Wang(王琪), Tianxiang Duan(段天祥), Xinxin Wang(王鑫鑫), Shijie Liu(刘世杰), Hui Wang(王辉), and Hui Du(杜慧). Chin. Phys. B, 2022, 31(8): 086107.
No Suggested Reading articles found!