| Elastic Properties of Rutile TiO2 at High Temperature |
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| 作者姓名： | 王艳菊 常景 谭丽娜 陈向荣 |
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| 作者单位： | [1]College of Physical Science and Technology, Sichuan University, Chengdu 610064 [2]Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 [3]International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016 |
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| 基金项目： | Supported by the National Natural Science Foundation of China under Grant No 10576020. |
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| 摘 要： | Dependence of elastic properties on temperature for rutile TiO2 is investigated by the Cambridge Serial Total Energy Package （CASTEP） program in the frame of density function theory （DFT） and the quasi-harmonic Debye model The six independent elastlc constants of rutile TiO2 at high temperature are theoretically obtained for the first time. It is found that with increasing temperature, the elastic constants will decrease monotonically. Moreover, we successfully obtain the polycrystalline moduli BH and GH, as well as the Debye temperature ⊙D.
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| 关 键 词： | 金红石 TiO2 高温 弹性 |
| 收稿时间： | 2007-3-13 |
| 修稿时间： | 2007-03-03 |
Elastic Properties of Rutile TiO2 at High Temperature |
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| WANG Yan-Ju,CHANG Jing,TAN Li-Na,CHEN Xiang-Rong.Elastic Properties of Rutile TiO2 at High Temperature[J].Chinese Physics Letters,2007,24(9):2642-2645. |
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| Authors: | WANG Yan-Ju CHANG Jing TAN Li-Na CHEN Xiang-Rong |
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| Institution: | 1 College of Physical Science and Technology, Sichuan University, Chengdu 610064; 2 International of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 ; 3 International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016 |
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