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Elastic Constants of NaCl under Pressure via First-Principles Calculations |
| XIAO Xing-Hong1;ZHU Jun1;CHEN Xiang-Rong1,2;YANG Wei-Qing1 |
| 1College of Physical Science and Technology, Sichuan University, Chengdu 610064
2International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016 |
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| Cite this article: |
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XIAO Xing-Hong, ZHU Jun, CHEN Xiang-Rong et al 2006 Chin. Phys. Lett. 23 2845-2847 |
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Abstract 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≤28GPa and decreases when P>28GPa. Moreover, we discuss the B1-B2 structure phase transition of NaCl and obtain the transition pressure of 28.3GPa.
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| Keywords:
71.15.Mb
62.20.Dc
74.70.Ad
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Published: 01 October 2006
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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62.20.Dc
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74.70.Ad
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(Metals; alloys and binary compounds)
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