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

[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]

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]

[1]	张钰业, 张镱议, 韦文厂, 苏至诚, 兰丹泉, 罗世豪. 纳米氧化锌改性纤维素绝缘纸力学和热学性能的分子动力学模拟. , 2024, 73(12): 127701. doi: 10.7498/aps.73.20240208
[2]	陈晶晶, 邱小林, 李柯, 周丹, 袁军军. 纳米晶CoNiCrFeMn高熵合金力学性能的原子尺度分析. , 2022, 71(19): 199601. doi: 10.7498/aps.71.20220733
[3]	易军. 非晶纤维的制备和力学行为. , 2017, 66(17): 178102. doi: 10.7498/aps.66.178102
[4]	邓世杰, 赵宇宏, 侯华, 文志勤, 韩培德. 高压下Ti2AlX（X=C，N）的结构、力学性能及热力学性质. , 2017, 66(14): 146101. doi: 10.7498/aps.66.146101
[5]	陈治鹏, 马亚楠, 林雪玲, 潘凤春, 席丽莹, 马治, 郑富, 汪燕青, 陈焕铭. Nb掺杂-TiAl金属间化合物的电子结构与力学性能. , 2017, 66(19): 196101. doi: 10.7498/aps.66.196101
[6]	李丽丽, 张晓虹, 王玉龙, 国家辉, 张双. 基于聚乙烯/蒙脱土纳米复合材料微观结构的力学性能模拟. , 2016, 65(19): 196202. doi: 10.7498/aps.65.196202
[7]	潘新东, 魏燕, 蔡宏中, 祁小红, 郑旭, 胡昌义, 张诩翔. 基于第一性原理计算Rh含量对Ir-Rh合金力学性能的影响. , 2016, 65(15): 156201. doi: 10.7498/aps.65.156201
[8]	刘雪梅, 刘国权, 李定朋, 王海滨, 宋晓艳. 粗晶和纳米晶Sm3Co合金的制备及其性能研究. , 2014, 63(9): 098102. doi: 10.7498/aps.63.098102
[9]	马冰洋, 张安明, 尚海龙, 孙士阳, 李戈扬. 共溅射Al-Zr合金薄膜的非晶化及其力学性能. , 2014, 63(13): 136801. doi: 10.7498/aps.63.136801
[10]	杨铎, 钟宁, 尚海龙, 孙士阳, 李戈扬. 磁控溅射(Ti, N)/Al纳米复合薄膜的微结构和力学性能. , 2013, 62(3): 036801. doi: 10.7498/aps.62.036801
[11]	喻利花, 马冰洋, 曹峻, 许俊华. (Zr,V)N复合膜的结构、力学性能及摩擦性能研究. , 2013, 62(7): 076202. doi: 10.7498/aps.62.076202
[12]	罗庆洪, 娄艳芝, 赵振业, 杨会生. 退火对AlTiN多层薄膜结构及力学性能影响. , 2011, 60(6): 066201. doi: 10.7498/aps.60.066201
[13]	罗庆洪, 陆永浩, 娄艳芝. Ti-B-C-N纳米复合薄膜结构及力学性能研究. , 2011, 60(8): 086802. doi: 10.7498/aps.60.086802
[14]	徐锦锋, 范于芳, 陈娓, 翟秋亚. 快速凝固Cu-Pb过偏晶合金的性能表征. , 2009, 58(1): 644-649. doi: 10.7498/aps.58.644
[15]	余伟阳, 唐壁玉, 彭立明, 丁文江. α-Mg3Sb2的电子结构和力学性能. , 2009, 58(13): 216-S223. doi: 10.7498/aps.58.216
[16]	马国佳, 刘喜亮, 张华芳, 武洪臣, 彭丽平, 蒋艳莉. 乙炔气体流量对纳米TiC类金刚石复合膜的化学结构及力学性能影响. , 2007, 56(4): 2377-2381. doi: 10.7498/aps.56.2377
[17]	翟秋亚, 杨扬, 徐锦锋, 郭学锋. 快速凝固Cu-Sn亚包晶合金的电阻率及力学性能. , 2007, 56(10): 6118-6123. doi: 10.7498/aps.56.6118
[18]	李腾, 李卫, 潘伟, 李岫梅. Fe40—45Cr30—35Co20—25Mo0—4Zr0—2合金微观结构对力学性能的影响. , 2005, 54(9): 4395-4399. doi: 10.7498/aps.54.4395
[19]	郑立静, 李树索, 李焕喜, 陈昌麒, 韩雅芳, 董宝中. 7050铝合金等通道转角挤压过程中显微结构和力学性能演化的小角x射线散射研究. , 2005, 54(4): 1665-1670. doi: 10.7498/aps.54.1665
[20]	魏仑, 梅芳华, 邵楠, 董云杉, 李戈扬. TiN/TiB2异结构纳米多层膜的共格生长与力学性能. , 2005, 54(10): 4846-4851. doi: 10.7498/aps.54.4846

计量

文章访问数: 9585
PDF下载量: 834
被引次数: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

搜索

留言板