Investigation of the electronic and mechanical properties of Al2O3-AlN solid solution by virtual crystal approximation

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	Investigation of the electronic and mechanical properties of Al2O3-AlN solid solution by virtual crystal approximation
	Y. Wang ; T. C. Lu ; Y. Z. Wang ; S. L. Yue ; J. Q. Qi ; L. Pan
刊名	Acta Physica Sinica
	2012
卷号	61 期号:16
关键词	AlON virtual crystal approximation electronic properties mechanical properties aluminum oxynitride spinel elastic properties pressure nitride 1st-principle constants alon
ISSN号	1000-3290
中文摘要	Based on the density functional theory within plane-wave pesudopotential method, the band structure and elastic properties of spinel Al(64+x)/3 square(8-x)/3O(32-x)Nx (x = 2, 5, 8) and alpha-Al2O3, AlN are calculated. The spinel Al(64+x)/3 square(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 square(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 alpha-Al2O3, AlN are both direct bandgap materials. Hybridizations take place between Al-3p, 3s and 0, 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.
原文出处	://WOS:000309089200055
公开日期	2013-02-05
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/60324]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. Wang,T. C. Lu,Y. Z. Wang,et al. Investigation of the electronic and mechanical properties of Al2O3-AlN solid solution by virtual crystal approximation[J]. Acta Physica Sinica,2012,61(16).
APA	Y. Wang,T. C. Lu,Y. Z. Wang,S. L. Yue,J. Q. Qi,&L. Pan.(2012).Investigation of the electronic and mechanical properties of Al2O3-AlN solid solution by virtual crystal approximation.Acta Physica Sinica,61(16).
MLA	Y. Wang,et al."Investigation of the electronic and mechanical properties of Al2O3-AlN solid solution by virtual crystal approximation".Acta Physica Sinica 61.16(2012).