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Electronic, elastic, thermodynamic properties and structure disorder of gamma-AlON solid solution from ab initio calculations
Author(s): Wang, YZ (Wang, Yuezhong)[ 1,2,3 ] ; Lu, TC (Lu, Tiecheng)[ 1,2,4 ] ; Zhang, RS (Zhang, Rongshi)[ 3 ] ; Jiang, SL (Jiang, Shengli)[ 1,2 ] ; Qi, JQ (Qi, Jianqi)[ 1,2 ] ; Wang, Y (Wang, Ying)[ 1,2 ] ; Chen, QY (Chen, Qingyun)[ 1,2,5 ] ; Miao, NH (Miao, Naihua)[ 6 ] ; He, DW (He, Duanwei)[ 7 ]
Source: JOURNAL OF ALLOYS AND COMPOUNDS  Volume: 548   Pages: 228-234   DOI: 10.1016/j.jallcom.2012.09.002   Published: JAN 25 2013
Times Cited: 0 (from Web of Science)
Cited References: 56      [ view related records ]     Citation Map     
Abstract: 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.
Accession Number: WOS:000312107400033
Document Type: Article
Language: English
Author Keywords: Ab initio calculations; gamma-AlON; Ionicity; Elasticity; Thermodynamic properties; Structure disorder
KeyWords Plus: ALUMINUM OXYNITRIDE SPINEL; OPTICAL-PROPERTIES; ELEMENTS; LOCALIZATION; CRYSTALLINE; CONSTANTS; PRESSURE; COVALENT; DENSITY; SYSTEMS
Reprint Address: Lu, TC (reprint author)
        Sichuan Univ, Dept Phys, Minist Educ, Chengdu 610064, Peoples R China.
Addresses:
        [ 1 ] Sichuan Univ, Dept Phys, Minist Educ, Chengdu 610064, Peoples R China
        [ 2 ] Sichuan Univ, Key Lab Radiat Phys & Technol, Minist Educ, Chengdu 610064, Peoples R China
              [ 3 ] Tianjin Jinhang Inst Tech Phys, Tianjin 300192, Peoples R China
        [ 4 ] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
        [ 5 ] SW Univ Sci & Technol, Natl Def Key Discipline Lab Nucl Waste & Environm, Mianyang 621010, Peoples R China
        [ 6 ] Univ Liege, B-4000 Sart Tilman Par Liege, Belgium
        [ 7 ] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610064, Peoples R China
E-mail Addresses: wyzphysics@163.com; lutiecheng@scu.edu.cn
Publisher: ELSEVIER SCIENCE SA, PO BOX 564, 1001 LAUSANNE, SWITZERLAND
Web of Science Categories: Chemistry, Physical; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering
Research Areas: Chemistry; Materials Science; Metallurgy & Metallurgical Engineering
IDS Number: 051EG
ISSN: 0925-8388
4Â¥2013-06-13 20:57:35
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