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
High-Order Elastic Constants and Anharmonic Properties of NaBH4: First-Principles Calculations
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
摘要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.
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.
[1] Chernyshov D, Bosak A, Dmitriev V, Filinchuk Y and Hagemann H 2008 Phys. Rev. B 78 172104
[2] Hagemann H, Gomes S, Renaudin G and Yvon K 2004 J. Alloys Compd. 363 126
[3] Filinchuk Y, Chernyshov D and Dmitriev V 2008 Z. Kristallogr. 223 649
[4] Keating P N 1966 Phys. Rev. 145 637
[5] Keating P N 1966 Phys. Rev. 149 674
[6] Zhao J J, Winey J M and Gupta Y M 2007 Phys. Rev. B 75 094105
[7] Wang H and Li M 2009 Phys. Rev. B 79 224102
[8] Kresse G and Hafner J 1993 Phys. Rev. B 47 R6726
[9] Kresse G and Furthmuller J 1996 Comput. Mater. Sci. 6 15
[10] Zhang X D, Hou Z F, Jiang Z Y, Hou Y Q, 2010 Europhys. Lett. 88 36005
[11] Zhang X D, Jiang Z Y, Hou Y Q, Li L S, 2010 J. Phys: Condens. Matter 21 275401
[12] Nakamori Y and Orimo S 2004 J Alloys Compd. 370 271
[13] Lee G, Lee J Y and Kim J S 2006 Solid State Commun. 139 516
[14] Kim E, Kumar R, Weck P F, Cornelius A L, Nicol M, Vogel S C, Zhang J Z, Hartl M, Stowe A C, Daemen L and Zhao Y S 2007 J. Phys. Chem. B 111 13873
[15] Hiki Y, Granato A V 1966 Phys. Rev. 144 411
[16] Łopuszyńki M and Majewski J A 2007 Phys. Rev. B 76 045202
[17] Mayer A and Wehner R 1984 Phys. Status Solidi B 126 91
2011, Vol. 28 
