CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Theoretical investigation on the electronic structure, elastic properties, and intrinsic hardness of Si2N2O |
Ding Ying-Chun(丁迎春)†, Chen Min(陈敏), Gao Xiu-Ying(高秀英), and Jiang Meng-Heng(蒋孟衡) |
College of Optoelectronics Technology, Chengdu University of Information Technology, Chengdu 610225, China |
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Abstract According to the density functional theory we systematically study the electronic structure, the mechanical properties and the intrinsic hardness of Si2N2O polymorphs using the first-principles method. The elastic constants of four Si2N2O structures are obtained using the stress-strain method. The mechanical moduli (bulk modulus, Young's modulus, and shear modulus) are evaluated using the Voigt-Reuss-Hill approach. It is found that the tetragonal Si2N2O exhibits a larger mechanical modulus than the other phases. Some empirical methods are used to calculate the Vickers hardnesses of the Si2N2O structures. We further estimate the Vickers hardnesses of the four Si2N2O crystal structures, suggesting all Si2N2O phases are not the superhard compounds. The results imply that the tetragonal Si2N2O is the hardest phase. The hardness of tetragonal Si2N2O is 31.52 GPa which is close to values of β-Si3N4 and γ-Si3N4.
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Received: 08 September 2011
Revised: 07 December 2011
Accepted manuscript online:
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PACS:
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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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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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62.20.-x
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(Mechanical properties of solids)
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62.20.Qp
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(Friction, tribology, and hardness)
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Corresponding Authors:
Ding Ying-Chun
E-mail: dyccqzx@yahoocom.cn
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Cite this article:
Ding Ying-Chun(丁迎春), Chen Min(陈敏), Gao Xiu-Ying(高秀英), and Jiang Meng-Heng(蒋孟衡) Theoretical investigation on the electronic structure, elastic properties, and intrinsic hardness of Si2N2O 2012 Chin. Phys. B 21 067101
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[1] |
Buchanan D A 1999 IBM J. Res. Develop. 43 245
|
[2] |
Roucka R, Tolle J, Chizmeshya A V G, Crozier P A, Poweleit C D, Smith D J, Tsong I S T and Kouvetakis J 2002 Phys. Rev. Lett. 88 206102
|
[3] |
Roucka R, Tolle J, Crozier P A, Smith D J, Tsong I S T and Kouvetakis J 2001 Appl. Phys. Lett. 79 2080
|
[4] |
Kaufman L 1979 Calphad 3 275
|
[5] |
Ohashi M, Kanzaki S and Tabata H 1991 J. Am. Ceram. Soc. 74 109
|
[6] |
Ohashi M, Kanzaki S and Tabata H 1991 J. Mater. Sci. 26 2608
|
[7] |
Brosset C and Idrestedt I 1964 Nature 201 1211
|
[8] |
Srinivasa S R, Cartz L, Jorgensen J D, Worlton T G, Beyerlein R A and Billy M 1977 J. Appl. Cryst. 10 167
|
[9] |
Sjoeberg J, Helgesson G and Idrestedt I 1991 Acta Cryst. C 47 2438
|
[10] |
Radwan M, Kashiwagi T and Miyamoto Y 2003 J. Eur. Ceram. Soc. 23 2337
|
[11] |
Xiong LT, Cao M S and Hou Z L 2009 Chin. Phys. Lett. 26 076201
|
[12] |
Poon C O, Wong F L, Tong S W, Zhang R Q, Lee C S and Lee S T 2003 Appl. Phys. Lett. 83 1038
|
[13] |
Eldada L 2004 Rev. Sci. Instrum. 75 575
|
[14] |
Li J S and He S L 2005 Opt. Commun. 254 236
|
[15] |
Mirgorodsky A P, Baraton M I and Quintard P 1989 J. Phys: Condens. Matter 1 10053
|
[16] |
Yao H Z, Ouyang L Z and Ching W Y 2007 J. Am. Ceram. Soc. 90 3194
|
[17] |
Xu Y N and Ching W Y 1995 Phys. Rev. B 51 17379
|
[18] |
Ohashi M, Nakamura K, Hirao K, Toriyama M and Kanzaki S 1997 Ceram. International 23 27
|
[19] |
Kroll P and Milko M Z 2003 Anorg. Allg. Chem. 629 1737
|
[20] |
Sekine T, He H L, Kobayashi T and Shibata K 2006 American Mineralogist 91 463
|
[21] |
Haines J and Santoro M 2008 Phys. Rev. B 77 144206
|
[22] |
Liu B, Wang J Y, Li F Z, Tong Q F and Zhou Y C 2009 J. Phys. Chem. Solids 70 982
|
[23] |
Zhang T, Wu M Q, Zhang S R, Chen S, He M, Wang J M, Zhang D H, He F M and Li Z P 2011 J. Alloys Compd. 509 1739
|
[24] |
Chen H C and Yang L J 2011 Acta Phys. Sin. 60 014207 (in Chinese)
|
[25] |
Ru Q, Hu S J and Zhao L Z 2011 Acta Phys. Sin. 60 036301 (in Chinese)
|
[26] |
Yang T X, Cheng Q, Xu H B and Wang Y X 2010 Acta Phys. Sin. 59 4919 (in Chinese)
|
[27] |
Xu H B and Wang Y X 2009 Acta Phys. Sin. 58 5645 (in Chinese)
|
[28] |
Gou H Y, Gao F M, Zhang J W and Li Z P 2011 Chin. Phys. B 20 016201
|
[29] |
Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X L and Burke K 2008 Phys. Rev. Lett. 100 136406
|
[30] |
Laasonen K, Pasquarello A, Car R, Lee C and Vanderbilt D 1993 Phys. Rev. B 47 10142
|
[31] |
Ching W Y 2004 J. Am. Ceram. Soc. 87 1996
|
[32] |
Wu Z J, Zhao E J, Xiang H P, Hao X F, Liu X J and Meng J 2007 Phys. Rev. B 76 054115
|
[33] |
Ravindran P, Fast L, Korzhavyi P A, Johansson B, Wills J and Eriksson O 1998 J. Appl. Phys. 84 4891
|
[34] |
Xiao B, Feng J, Zhou C T, Jiang Y H and Zhou R 2011 J. Appl. Phys. 109 023507
|
[35] |
Boch P and Glandus J C 1979 J. Mater. Sci. 14 379
|
[36] |
Jiang X, Zhao J J and Jiang X 2011 Compd. Mater. Sci. 50 2287
|
[37] |
Miao N H, Sa B S, Zhou J and Sun Z M 2011 Compd. Mater. Sci. 50 1559
|
[38] |
Gao F M, He J L, Wu E D, Liu S M, Yu D L, Li D C, Zhang S Y and Tian Y J 2003 Phys. Rev. Lett. 91 015502
|
[39] |
He J L, Guo L C, Yu D L, Liu R P and Tian Y J 2004 Appl. Phys. Lett. 85 5571
|
[40] |
Andrievski R A 2001 Int. J. Refract. Met. Hard Mater. 19 447
|
[41] |
Kocer C, Hirosaki N and Ogata S 2003 Phys. Rev. B 67 035210
|
[42] |
Soignard E, Somayazulu M, Dong J, Sankey O F and McMillan P F 2001 J. Phys.: Condens. Matter 13 557
|
[43] |
Jiang J Z, Kragh F, Frost D J, Ståhl K and Lindelov H 2001 J. Phys.: Condens. Matter 13 L515
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