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Based on the density functional theory within plane-wave pesudopotential method, the band structure and elastic properties of spinel Al(64 + x)/3(8-x)/3O(32-x)Nx (x=2, 5, 8) and -Al2O3, AlN are calculated. The spinel Al(64 + x)/3(8-x)/3O(32-x)Nx (x=2, 5, 8) are calculated by using the 'virtual crystal approximation'. The results prove it possible to study the Al(64 + x)/3(8-x)/3O(32-x)Nx (x=2, 5, 8) by this approximation. The calculated elastic constants and hardness features accord well with the experimental results. The five structures in the Al2O3-AlN solid solution region all show brittle features and the Al23O27N5 shows the lowest brittleness. High hardness and low brittleness reflect that Al23O27N5 has a great flexural strength. Elastic property analysis confirms the mechanical stability, it also reveals that AlON has highly elastic anisotropy. Band structure analysis shows that the spinel AlON and -Al2O3, AlN are both direct bandgap materials. Hybridizations take place between Al-3p, 3s and O, N-2p orbitals near the Fermi level in the AlON. The calculated results are consistent with relevant experimental results, which provides a theoretical method and reference for the further study.
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Keywords:
- AlON /
- virtual crystal approximation /
- electronic properties /
- mechanical properties
[1] McCauley J M, Parimal P, Chen M W, Gilde G, Strassburger E, Paliwal B, Ramesh K B, Dandekar D P 2009 J. Eur. Ceram. Soc. 29 223
[2] Corbin N D 1989 J. Eur. Ceram. Soc. 5 143
[3] Onyekwelu U O, Lowther J E 2008 Phys. Rev. B 77 094129
[4] Wahl J M, Hartnett T M, Goldman L M 2005 Proc. SPIE 5786 71
[5] McCauley J M, Corbin N D 1979 J. Am. Ceram. Soc. 62 476
[6] Hartnett T M, Maguire E A, Gentilman R L, Corbin N D, McCauley J W 1982 Cera. Eng. Sci. Proc. 3 67
[7] McCauley J M 1978 J. Am. Ceram. Soc. 61 372
[8] Chang M F, Rudi M, Hubertus T H, Gijsbertus D W 2001 J. Am. Ceram. Soc. 84 2633
[9] Onyekwelu U O, Lowther J E 2010 Chem. Phys. Lett. 494 323
[10] Pan L, Lu T C, Su R, Wang Y Z, Qi J Q, Fu J, Zhang Y, He D W 2012 Acta Phys. Sin. 61 027101 (in Chinese) [潘磊, 卢铁城, 苏锐, 王跃忠, 齐建起, 付佳, 张燚, 贺端威 2012 61 027101]
[11] Bellaiche L 2000 Phys. Rev. B 61 7877
[12] Winkler B, Pickard C, Milman V 2002 Chem. Phys. Lett. 362 266
[13] Ramer N J, Rappe A M 2000 Phys. Rev. B 62 743
[14] Zhang H L, Punkkinen M P J, Johansson B, Hertzman S, Vitos L 2010 Phys. Rev. B 81 184105
[15] Sin'ko G V, Smirnow N A 2002 J. Phys.: Condens Matter 14 6989
[16] Ding Y C, Xiao B 2011 Acta Phys. Chim. Sin. 27 1621 (in Chinese) [丁迎春, 肖冰 2011 物理化学学报 27 1621]
[17] Wang Y L, Cui H L, Yu B R, Chen X R 2008 Commun. Theor. Phys. 49 489
[18] Shang S L, Wang Y, Liu Z K 2007 Appl. Phys. Lett. 89 131909
[19] Gladden J R, Jin H S, Maynard J D, Saxe P W, Page Y L 2004 Appl. Phys. Lett. 85 392
[20] Kim K, Lambrecht W R L, Segall B 1996 Phys. Rev. B 53 16310
[21] McNeil L E, Grimsditch M, French R H 1993 J. Am. Ceram. Soc. 76 1132
[22] Graham E K, Munly W C, McCauley J M, Corbin N D 1988 J. Am. Ceram. Soc. 71 807
[23] Ye H G, Chen G D, Zhu Y Z, Zhang J W 2007 Acta Phys. Sin. 56 5376 (in Chinese) [耶红刚, 陈光德, 竹有章, 张俊武 2007 56 5376]
[24] McCauley J W 2001 Encyclopedia of Materials: Science and Technology (Oxford: Elsevier) p127
[25] Pugh S F 1954 Philos. Mag. 45 823
[26] Yu B H, Liu M L, Chen D 2011 Acta Phys. Sin. 60 087105 (in Chinese) [余本海, 刘墨林, 陈东 2011 60 087105]
[27] Oganov A R, Dorogokupets P I 2003 Phys. Rev. B 67 224110
[28] French R H 1990 J. Am. Ceram. Soc. 73 477
[29] Tang X, Lü H F, Ma C Y, Zhao J J, Zhang Q Y 2008 Acta Phys. Sin. 57 7806 (in Chinese) [唐鑫, 吕海峰, 马春雨, 赵纪军, 张庆瑜 2008 57 7806]
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[1] McCauley J M, Parimal P, Chen M W, Gilde G, Strassburger E, Paliwal B, Ramesh K B, Dandekar D P 2009 J. Eur. Ceram. Soc. 29 223
[2] Corbin N D 1989 J. Eur. Ceram. Soc. 5 143
[3] Onyekwelu U O, Lowther J E 2008 Phys. Rev. B 77 094129
[4] Wahl J M, Hartnett T M, Goldman L M 2005 Proc. SPIE 5786 71
[5] McCauley J M, Corbin N D 1979 J. Am. Ceram. Soc. 62 476
[6] Hartnett T M, Maguire E A, Gentilman R L, Corbin N D, McCauley J W 1982 Cera. Eng. Sci. Proc. 3 67
[7] McCauley J M 1978 J. Am. Ceram. Soc. 61 372
[8] Chang M F, Rudi M, Hubertus T H, Gijsbertus D W 2001 J. Am. Ceram. Soc. 84 2633
[9] Onyekwelu U O, Lowther J E 2010 Chem. Phys. Lett. 494 323
[10] Pan L, Lu T C, Su R, Wang Y Z, Qi J Q, Fu J, Zhang Y, He D W 2012 Acta Phys. Sin. 61 027101 (in Chinese) [潘磊, 卢铁城, 苏锐, 王跃忠, 齐建起, 付佳, 张燚, 贺端威 2012 61 027101]
[11] Bellaiche L 2000 Phys. Rev. B 61 7877
[12] Winkler B, Pickard C, Milman V 2002 Chem. Phys. Lett. 362 266
[13] Ramer N J, Rappe A M 2000 Phys. Rev. B 62 743
[14] Zhang H L, Punkkinen M P J, Johansson B, Hertzman S, Vitos L 2010 Phys. Rev. B 81 184105
[15] Sin'ko G V, Smirnow N A 2002 J. Phys.: Condens Matter 14 6989
[16] Ding Y C, Xiao B 2011 Acta Phys. Chim. Sin. 27 1621 (in Chinese) [丁迎春, 肖冰 2011 物理化学学报 27 1621]
[17] Wang Y L, Cui H L, Yu B R, Chen X R 2008 Commun. Theor. Phys. 49 489
[18] Shang S L, Wang Y, Liu Z K 2007 Appl. Phys. Lett. 89 131909
[19] Gladden J R, Jin H S, Maynard J D, Saxe P W, Page Y L 2004 Appl. Phys. Lett. 85 392
[20] Kim K, Lambrecht W R L, Segall B 1996 Phys. Rev. B 53 16310
[21] McNeil L E, Grimsditch M, French R H 1993 J. Am. Ceram. Soc. 76 1132
[22] Graham E K, Munly W C, McCauley J M, Corbin N D 1988 J. Am. Ceram. Soc. 71 807
[23] Ye H G, Chen G D, Zhu Y Z, Zhang J W 2007 Acta Phys. Sin. 56 5376 (in Chinese) [耶红刚, 陈光德, 竹有章, 张俊武 2007 56 5376]
[24] McCauley J W 2001 Encyclopedia of Materials: Science and Technology (Oxford: Elsevier) p127
[25] Pugh S F 1954 Philos. Mag. 45 823
[26] Yu B H, Liu M L, Chen D 2011 Acta Phys. Sin. 60 087105 (in Chinese) [余本海, 刘墨林, 陈东 2011 60 087105]
[27] Oganov A R, Dorogokupets P I 2003 Phys. Rev. B 67 224110
[28] French R H 1990 J. Am. Ceram. Soc. 73 477
[29] Tang X, Lü H F, Ma C Y, Zhao J J, Zhang Q Y 2008 Acta Phys. Sin. 57 7806 (in Chinese) [唐鑫, 吕海峰, 马春雨, 赵纪军, 张庆瑜 2008 57 7806]
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