| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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High-Order Elastic Constants and Anharmonic Properties of NaBH4: First-Principles Calculations |
| ZHANG Xiao-Dong 1, JIANG Zhen-Yi1**, ZHOU Bo1, HOU Zhu-Feng2, HOU Yu-Qing3
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1Institute of Modern Physics, Northwest University, Xi'an 710069
2 Department of Physics, Fudan University, Shanghai 200433
3 Department of Electronic Science, Northwest University, Xi'an 710069
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| Cite this article: |
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ZHANG Xiao-Dong, JIANG Zhen-Yi, ZHOU Bo et al 2011 Chin. Phys. Lett. 28 076201 |
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Abstract We present theoretical studies for second- and third-order elastic constants in NaBH4 based on ab initio calculations. Our calculated second−order elastic constants agree well with available experimental results. The anharmonic properties of NaBH4 , such as pressure derivative of the second−order elastic constants and the Grüneisen constants for long-wavelength acoustic mode γ(q,j), are characterized using the third-order elastic constants.
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| Keywords:
62.20.Dq
74.25.Ld
71.15.Mb
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Received: 01 November 2010
Published: 29 June 2011
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| PACS: |
62.20.dq
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(Other elastic constants)
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74.25.Ld
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(Mechanical and acoustical properties, elasticity, and ultrasonic Attenuation)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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