High pressure and temperature study of hydrogen storage material BHNH from calculations

M. Ramzan (1) , R. Ahuja (1)

1 Department of Physics and Materials Science

We report on BHNH, which is material that is considered promising to use as hydrogen storage, using density functional theory with generalized gradient approximation (GGA). We study the phase transition of BHNH at high pressure and temperature. Our observed phase transition of BHNH from body-centered tetragonal to orthorhombic at ≈ 220°K supports the recent and earlier studies. We observe the phase transformation of BH3NH3 at ≈ 11.5 GPa, which is in good agreement with experimental value. Specifically, we predict the phase trnasition at ≈ 11.5 GPa to be orthorhombic to body-centered tetragonal on the basis of our first principles calculations.

Mots clés: Hydrogen storage; Phase transition; High pressure

M. Ramzan, R. Ahuja. High pressure and temperature study of hydrogen storage material BHNH from calculations. Journal of Physics and Chemistry of Solids, 2010, 71 (8), pp.1137. ⟨10.1016/j.jpcs.2010.03.021⟩. ⟨hal-00661909⟩