Structural transition of NaBH4 under high pressure: Ab initio calculations |
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| Authors: | Fei Yu Jiu-Xun Sun Rong-Gang Tian Guang-Fu Ji Wen-Jun Zhu |
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| Institution: | aDepartment of Applied Physics, University of Electronic Science and Technology, Chengdu 610054, People’s Republic of China;bCollege of Physics and Electronic Information, China West Normal University, Nanchong 637002, People’s Republic of China;cLaboratory for Shockwave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, People’s Republic of China |
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| Abstract: | The pressure induced structural transition of NaBH4 from β-NaBH4 (tetragonal-P421c) to γ-NaBH4 (orthorhombic-Pnma) is investigated by ab initio plane-wave pseudopotential density functional theory method (DFT). The BaSO4-type structure of orthorhombic high-pressure phase is testified theoretically for the first time. The calculated transition pressure of β-NaBH4 (tetragonal-P421c) to γ-NaBH4 (orthorhombic-Pnma) is 9.66 GPa and the orthorhombic high-pressure phase is stable up to 30 GPa. Our results agree well with previous experimental results and demonstrate that high-pressure phase transition from β-NaBH4 to γ-NaBH4 may occur at low temperature. At last, the pressure effects on the electronic structures of α-, β- and γ-NaBH4 are discussed. |
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| Keywords: | Ab initio calculations Electronic structure High pressure Low temperature Phase transition |
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