Design of hydrogen handling materials from magnetic susceptibility and electronic structure

Hydrogen equilibrium pressure, hysteresis and hydrogen absorption capacity of hydrogen absorbing alloys have been evaluated experimentally. To efficiently develop hydrogen absorbing alloys, electronic structure calculations hold attraction. In this study, the evaluation methods of thermodynamic properties of hydrogen absorbing alloys were considered from the viewpoint of the electronic structure. We found that the hydrogen absorbing capacities could be evaluated by the electronic structure calculations. The magnetometer working in hydrogen atmosphere was also constructed. The electronic structure calculated could be readily compared with the magnetic susceptibility obtained by the magnetometer.