Design of hydrogen handling materials from magnetic susceptibility and electronic structure

对贮氢合金的氢平衡压力、滞回特性和吸氢量进行了实验评价。为了有效地开发吸氢合金，电子结构计算具有吸引力。本研究从电子结构的观点出发，探讨了储氢合金热力学性质的评价方法。我们发现，吸氢容量可以通过电子结构计算来评估。还研制了工作在氢气氛中的磁力仪。计算的电子结构可以很容易地与由磁强计获得的磁化率进行比较。

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.