Electronic, elastic, thermodynamic properties and structure disorder of gamma-AlON solid solution from ab initio calculations

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	Electronic, elastic, thermodynamic properties and structure disorder of gamma-AlON solid solution from ab initio calculations
	Y. Z. Wang; T. C. Lu; R. S. Zhang; S. L. Jiang; J. Q. Qi; Y. Wang; Q. Y. Chen; N. H. Miao; D. W. He
	2013
发表期刊	Journal of Alloys and Compounds
ISSN	0925-8388
卷号	548 页码:228-234
摘要	Spinel aluminium oxynitride (gamma-AlON), as a kind of transparent ceramic material expectable, is studied using the ab initio density functional method, in terms of electronic, elastic, thermodynamic properties and structure disorder. The results show that gamma-AlON exhibits strong ionicity, as quantitatively expressed by (Al-O(2.43+))(15) (Al-T(2.41+))(8) (O1.64-)(27) (N2.27-)(5) from our reassessment of the ionic character. We summarize and speculate that the considered oxynitride single-crystals exhibit highly elastic anisotropy. The interpretation of the thermodynamic properties of gamma-AlON according to quasi-harmonic Debye model confirm the available experiments and are extended to a wider temperature/pressure range. This material holds high elastic strength under extreme environments, where dB/dT absolute value is less than 0.03 GPa/K, independent of the pressure. Finally, we study the O/N structure disorder character of gamma-AlON solid solution by investigating nine possible crystal structures. It is found that gamma-AlON should be partially disordered, and in fact, the O/N ordering has a significant effect on the properties. (C) 2012 Elsevier B.V. All rights reserved.
部门归属	[wang, yuezhong ; lu, tiecheng ; jiang, shengli ; qi, jianqi ; wang, ying ; chen, qingyun] sichuan univ, dept phys, minist educ, chengdu 610064, peoples r china. [wang, yuezhong ; lu, tiecheng ; jiang, shengli ; qi, jianqi ; wang, ying ; chen, qingyun] sichuan univ, key lab radiat phys & technol, minist educ, chengdu 610064, peoples r china. [wang, yuezhong ; zhang, rongshi] tianjin jinhang inst tech phys, tianjin 300192, peoples r china. [lu, tiecheng] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china. [chen, qingyun] sw univ sci & technol, natl def key discipline lab nucl waste & environm, mianyang 621010, peoples r china. [miao, naihua] univ liege, b-4000 sart tilman par liege, belgium. [he, duanwei] sichuan univ, inst atom & mol phys, chengdu 610064, peoples r china. ; lu, tc (reprint author), sichuan univ, dept phys, minist educ, chengdu 610064, peoples r china. ; wyzphysics@163.com ; lutiecheng@scu.edu.cn
关键词	Ab Initio Calculations Gamma-alon Ionicity Elasticity Thermodynamic Properties Structure Disorder Aluminum Oxynitride Spinel Optical-properties Elements Localization Crystalline Constants Pressure Covalent Density Systems
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71567
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. Z. Wang,T. C. Lu,R. S. Zhang,et al. Electronic, elastic, thermodynamic properties and structure disorder of gamma-AlON solid solution from ab initio calculations[J]. Journal of Alloys and Compounds,2013,548:228-234.
APA	Y. Z. Wang.,T. C. Lu.,R. S. Zhang.,S. L. Jiang.,J. Q. Qi.,...&D. W. He.(2013).Electronic, elastic, thermodynamic properties and structure disorder of gamma-AlON solid solution from ab initio calculations.Journal of Alloys and Compounds,548,228-234.
MLA	Y. Z. Wang,et al."Electronic, elastic, thermodynamic properties and structure disorder of gamma-AlON solid solution from ab initio calculations".Journal of Alloys and Compounds 548(2013):228-234.