Theoretical studies of elastic properties of orthorhombic LiBH₄

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• 作者：Shina Li ; Xin Ju ; Chubin Wan
• 关键词：Lithium borohydrides ; Elastic constants ; First-principles
• 刊名：Computational Materials Science
• 出版年：January, 2014
• 年：2014
• 卷：81
• 期：Complete
• 页码：378-385
• 全文大小：1091 K

文摘

We have presented a study of the elastic properties of orthorhombic Pnma structural LiBH₄ by first-principles calculations using a projected augmented plane-wave method. The single crystal elastic constants are successfully obtained from the stress-strain relationship calculations and the strain energy-strain curves calculations, respectively. The Shear and Young鈥榮 moduli as well as Poisson鈥榮 ratio for ideal polycrystalline LiBH₄ are calculated. The bulk moduli are in good agreement with recent experimental and theoretical results. The linear compressibility and the directional dependent Young鈥榮 modulus are also calculated. The shear anisotropic factors and the elastic anisotropy of Pnma LiBH₄ are analyzed. The Debye temperature and the average elastic wave velocity are derived from theoretical elastic constants. According to the obtained results, the Pnma LiBH₄ is found to be mechanically stable and ductile at zero temperature and zero pressure.