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
	2012
发表期刊	Acta Physica Sinica
ISSN	1000-3290
卷号	61 期号:16
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.
部门归属	[wang ying; lu tie-cheng; wang yue-zhong; yue shun-li; qi jian-qi; pan lei] sichuan univ, dept phys, minist educ, key lab radiat phys & technol, chengdu 610064, peoples r china. [lu tie-cheng] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china. [qi jian-qi] sichuan univ, minist educ, key lab high energy dens phys & technol, chengdu 610064, peoples r china.;wang, y (reprint author), sichuan univ, dept phys, minist educ, key lab radiat phys & technol, chengdu 610064, peoples r china.;lutiecheng@vip.sina.com; qijianqi@scu.edu.cn
关键词	Alon Virtual Crystal Approximation Electronic Properties Mechanical Properties Aluminum Oxynitride Spinel Elastic Properties Pressure Nitride 1st-principle Constants Alon
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60324
专题	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).