Design of hydrogen handling materials from magnetic susceptibility and electronic structure

实验评价了吸氢合金的氢平衡压力、滞回率和吸氢能力。为了有效地开发吸氢合金，电子结构计算具有吸引力。本文从电子结构的角度考虑了吸氢合金热力学性能的评价方法。我们发现可以通过电子结构计算来评估吸氢能力。并制作了在氢气气氛下工作的磁强计。计算得到的电子结构可以很容易地与磁强计测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.