虚晶近似法研究AlN-Al2O3固溶体系的力学性能和电子结构

王颖; 卢铁城; 王跃忠; 岳顺利; 齐建起; 潘磊

doi:10.7498/aps.61.167101

摘要

基于密度泛函理论的第一性原理平面波赝势方法, 运用虚晶近似方法计算了AlN-Al2O3固溶区内尖晶石相氮氧化铝(Al24O24N8, Al23O27N5和Al22O30N2)和-Al2O3, AlN的力学性能和电子结构. 结果证明虚晶近似法应用到氮氧化铝结构计算中是可行的. 力学常数计算结果和弹性模量B, 剪切模量G, 杨氏模量E反映的材料硬度变化趋势与实验基本一致；Al2O3-AlN固溶区内五种结构均为脆性性质且Al23O27N5脆性最低, 硬度高、脆性低的特性反映了Al23O27N5优异的抗弯强度性能. 五种结构满足力学结构上的稳定性, 立方尖晶石相氮氧化铝表现为弹性各向异性. 能带和态密度的计算分析表明这五种结构均为直接宽带隙结构. 在费米能级附近, 氮氧化铝结构中阴离子的2p态和阳离子的3s, 3p态发生了轨道杂化. 理论结果与实验数据基本符合, 为进一步研究提供了一定的理论方法和依据.

关键词:

Abstract

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.

Keywords:

作者及机构信息

1.
四川大学物理系, 辐射物理及技术教育部重点实验室, 成都 610064;

2.
中国科学院国际材料物理中心, 沈阳 110015;

3.
四川大学物理系, 高能量密度与物理技术教育部重点实验室, 成都 610064

基金项目: 国家自然科学基金(批准号: 50872083); 航空科学基金(批准号: 20100119003)和中央高校基本科研业务费(批准号: 2009SCU11126)资助的课题.

Authors and contacts

1.
Key Laboratory of Radiation Physics and Technology of Ministry of Education, Department of Physics, Sichuan University, Chengdu 610064, China;

2.
International Center for Material Physics, Chinese Academy of Sciences, Shenyang 110015, China;

3.
Key Laboratory for High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064, China

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 50872083), the Fund of Aeronautics Science, China (Grant No. 20100119003), and the Fundamental Research Fund for the Central Universities, China (Grant No. 2009SCU11126).

参考文献

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[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
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施引文献

[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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