High pressure and temperature study of hydrogen storage material BH3NH3 from ab initio calculations |
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Authors: | M. Ramzan R. Ahuja |
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Affiliation: | a Condensed Matter Theory Group, Department of Physics and Materials Science, Box 530, Uppsala University, SE-751 21 Uppsala, Sweden b Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), SE-100 44 Stockholm, Sweden |
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Abstract: | We report on BH3NH3, which is material considered promising to use as hydrogen storage, using density functional theory with generalized gradient approximation (GGA). We study the phase transition of BH3NH3 at high pressure and temperature. Our observed phase transition of BH3NH3 from body-centered tetragonal to orthorhombic at supports the recent and earlier studies. We observe the phase transformation of BH3NH3 at , which is in good agreement with experimental value. Specifically, we predict the phase transition at to be orthorhombic to body-centered tetragonal on the basis of our first principles calculations. |
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Keywords: | D. Phase transition C. High pressure |
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