High pressure and temperature study of hydrogen storage material BH3NH3 from ab initio calculations Original Research Article

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 View the MathML source≈220∘K supports the recent and earlier studies. We observe the phase transformation of BH3NH3 at View the MathML source≈11.5GPa, which is in good agreement with experimental value. Specifically, we predict the phase transition at View the MathML source≈11.5GPa to be orthorhombic to body-centered tetragonal on the basis of our first principles calculations.