ALUMINUM OXYNITRIDE;
O SYSTEM;
PRESSURE;
SPINEL;
MODEL;
D O I:
10.1063/1.4859435
中图分类号:
O59 [应用物理学];
学科分类号:
摘要:
Different models for aluminum oxynitride (AlON) were calculated using density functional theory and optimized using an evolutionary algorithm. Evolutionary algorithm and density functional theory (DFT) calculations starting from several models of AlON with different Al or O vacancy locations and different positions for the N atoms relative to the vacancy were carried out. The results show that the constant anion model [McCauley et al., J. Eur. Ceram. Soc. 29(2), 223 (2009)] with a random distribution of N atoms not adjacent to the Al vacancy has the lowest energy configuration. The lowest energy structure is in a reasonable agreement with experimental X-ray diffraction spectra. The optimized structure of a 55 atom unit cell was used to construct 220 and 440 atom models for simulation cells using DFT with a Gaussian basis set. Cubic elastic constant predictions were found to approach the experimentally determined AlON single crystal elastic constants as the model size increased from 55 to 440 atoms. The pressure dependence of the elastic constants found from simulated stress-strain relations were in overall agreement with experimental measurements of polycrystalline and single crystal AlON. Calculated IR intensity and Raman spectra are compared with available experimental data.
机构:
Henan Univ Technol, Coll Sci, Zhengzhou 450001, Peoples R ChinaHenan Univ Technol, Coll Sci, Zhengzhou 450001, Peoples R China
Wang, Jun-Fei
Fu, Xiao-Nan
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机构:
Henan Univ Technol, Coll Sci, Zhengzhou 450001, Peoples R ChinaHenan Univ Technol, Coll Sci, Zhengzhou 450001, Peoples R China
Fu, Xiao-Nan
Zhang, Xiao-Dong
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机构:
Henan Univ Technol, Coll Sci, Zhengzhou 450001, Peoples R China
Northwest Univ, Inst Modern Phys, Xian 710069, Peoples R ChinaHenan Univ Technol, Coll Sci, Zhengzhou 450001, Peoples R China
Zhang, Xiao-Dong
Wang, Jun-Tao
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机构:
Henan Univ Technol, Coll Sci, Zhengzhou 450001, Peoples R ChinaHenan Univ Technol, Coll Sci, Zhengzhou 450001, Peoples R China
Wang, Jun-Tao
Li, Xiao-Dong
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机构:
Henan Univ Technol, Coll Sci, Zhengzhou 450001, Peoples R ChinaHenan Univ Technol, Coll Sci, Zhengzhou 450001, Peoples R China
Li, Xiao-Dong
Jiang, Zhen-Yi
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机构:
Northwest Univ, Inst Modern Phys, Xian 710069, Peoples R ChinaHenan Univ Technol, Coll Sci, Zhengzhou 450001, Peoples R China
机构:
Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China
Yanshan Univ, Key Lab Adv Forging & Stamping Technol & Sci, Minist Educ China, Qinhuangdao 066004, Peoples R ChinaYanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China
Lv, Z. Q.
Gao, Y.
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机构:
Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R ChinaYanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China
Gao, Y.
Sun, S. H.
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机构:
Yanshan Univ, Coll Sci, Qinhuangdao 066004, Peoples R ChinaYanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China
Sun, S. H.
Qv, M. G.
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机构:
Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R ChinaYanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China
Qv, M. G.
Wang, Z. H.
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机构:
Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R ChinaYanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China
Wang, Z. H.
Shi, Z. P.
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机构:
Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R ChinaYanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China
Shi, Z. P.
Fu, W. T.
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机构:
Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R ChinaYanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China
机构:
Cent Michigan Univ, Phys Dept, Mt Pleasant, MI 48859 USA
Cent Michigan Univ, Sci Adv Mat Program, Mt Pleasant, MI 48859 USACent Michigan Univ, Phys Dept, Mt Pleasant, MI 48859 USA
Withanage, Kushantha P. K.
Bhattarai, Puskar
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机构:
Temple Univ, Phys Dept, Philadelphia, PA 19122 USACent Michigan Univ, Phys Dept, Mt Pleasant, MI 48859 USA
Bhattarai, Puskar
Peralta, Juan E.
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机构:
Cent Michigan Univ, Phys Dept, Mt Pleasant, MI 48859 USA
Cent Michigan Univ, Sci Adv Mat Program, Mt Pleasant, MI 48859 USACent Michigan Univ, Phys Dept, Mt Pleasant, MI 48859 USA
Peralta, Juan E.
Zope, Rajendra R.
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h-index: 0
机构:
Univ Texas El Paso, Phys Dept, El Paso, TX 79968 USA
Univ Texas El Paso, Computat Sci Program, El Paso, TX 79968 USACent Michigan Univ, Phys Dept, Mt Pleasant, MI 48859 USA
Zope, Rajendra R.
Baruah, Tunna
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h-index: 0
机构:
Univ Texas El Paso, Phys Dept, El Paso, TX 79968 USA
Univ Texas El Paso, Computat Sci Program, El Paso, TX 79968 USACent Michigan Univ, Phys Dept, Mt Pleasant, MI 48859 USA
Baruah, Tunna
Perdew, John P.
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h-index: 0
机构:
Temple Univ, Phys Dept, Philadelphia, PA 19122 USA
Temple Univ, Chem Dept, Philadelphia, PA 19122 USACent Michigan Univ, Phys Dept, Mt Pleasant, MI 48859 USA
Perdew, John P.
Jackson, Koblar A.
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机构:
Cent Michigan Univ, Phys Dept, Mt Pleasant, MI 48859 USA
Cent Michigan Univ, Sci Adv Mat Program, Mt Pleasant, MI 48859 USACent Michigan Univ, Phys Dept, Mt Pleasant, MI 48859 USA