Volume 88, Number 3, November 2009
|Number of page(s)||6|
|Section||Condensed Matter: Structural, Mechanical and Thermal Properties|
|Published online||17 November 2009|
Elastic constants of NaBH4 and LiBH4: Instability of β-LiBH4
Institute of Modern Physics, Northwest University - Xian 710069, PRC
2 Department of Physics, Fudan University - Shanghai 200433, PRC
3 Department of Electronic Science, Northwest University - Xian 710069, PRC
Corresponding author: email@example.com
Accepted: 19 October 2009
The structural properties and mechanical stabilities of α-NaBH4 and -LiBH4 have been investigated using first-principles calculations. Elastic constants of α-NaBH4 and -LiBH4 are calculated from the second derivative of total energy as a function of strain. The calculated structural parameters and elastic constants of α-NaBH4 are in good agreement with the available experimental data. Our calculations show that -LiBH4 with space group is unstable under the distortions (0, 0, 0, , , 0) and (0, 0, 0, 0, 0, ) and these distortions lead to a Martensitic transformation into Cc and structures, respectively. Thermodynamically, -LiBH4 with space group is more likely changed into a structure, which is consistent with experimental results.
PACS: 62.20.D- – Elasticity / 81.30.Kf – Martensitic transformations
© EPLA, 2009
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