Chin. Phys. Lett.  2011, Vol. 28 Issue (7): 076201    DOI: 10.1088/0256-307X/28/7/076201
CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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
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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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.
Keywords: 62.20.Dq      74.25.Ld      71.15.Mb     
Received: 01 November 2010      Published: 29 June 2011
PACS:  62.20.dq (Other elastic constants)  
  74.25.Ld (Mechanical and acoustical properties, elasticity, and ultrasonic Attenuation)  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
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https://cpl.iphy.ac.cn/10.1088/0256-307X/28/7/076201       OR      https://cpl.iphy.ac.cn/Y2011/V28/I7/076201
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ZHANG Xiao-Dong
JIANG Zhen-Yi
ZHOU Bo
HOU Zhu-Feng
HOU Yu-Qing
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