| Elastic Constants of NaC1 under Pressure via First-Principles Calculations |
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| 作者姓名： | 肖星宏 朱俊 陈向荣 杨维清 |
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| 作者单位： | [1]College of Physical Science and Technology, Sichuan University, Chengdu 610064 [2]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 and the SRF for R0CS of SEM of China under Grant No 2004176-6-4. |
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| 摘 要： | The elastic constants of the B1 structure NaCl under pressure are obtained by using the ab initio plane-wave pseudopotential density functional theory method. The obtained zero pressure lattice constant and elastic constants are in good agreement with the available experimental data. It is found that the elastic constants C11 and C12 and the bulk modulus B increase monotonically with pressure P, however C44 increases monotonically when P_〈28 GPa and decreases when P〉28 GPa. Moreover, we discuss the B1-B2 structure phase transition of NaCl and obtain the transition pressure of 28.3 GPa.
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| 关 键 词： | 弹性常量 第一定理 平面波假势密度函数 实验数据 |
| 收稿时间： | 2006-05-15 |
| 修稿时间： | 2006-05-15 |
Elastic Constants of NaC1 under Pressure via First-Principles Calculations |
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| XIAO Xing-Hong, ZHU Jun, CHEN Xiang-Rong, YANG Wei-Qing.Elastic Constants of NaC1 under Pressure via First-Principles Calculations[J].Chinese Physics Letters,2006,23(10):2845-2847. |
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| Authors: | XIAO Xing-Hong ZHU Jun CHEN Xiang-Rong YANG Wei-Qing |
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| Institution: | 1 College of Physical Science and Technology, Sichuan University, Chengdu 610064 ;2.International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016 |
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