Evaluation of Hydrogen Absorption Properties of Uranium Alloys

2015 Fiscal Year Final Research Report

• Project/Area Number: 25420903
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Nuclear engineering
• Research Institution: University of Fukui
• Principal Investigator: Yamawaki Michio 福井大学, 附属国際原子力工学研究所, 客員教授 (30011076)
• Co-Investigator(Kenkyū-buntansha): ARITA Yuji 福井大学, 附属国際原子力工学研究所, 教授 (50262879) ; YAMAMOTO Takuya 福井大学, 附属国際原子力工学研究所, 客員教授 (50212296)
• Project Period (FY): 2013-04-01 – 2016-03-31
• Keywords: ウラン金属間化合物 / 水素吸蔵特性 / 水素貯蔵材料 / 第一原理計算 / 結晶構造解析

Outline of Final Research Achievements

We have carried out the first principles calculations on ZrNiAl-type UTX(T=Ni, Pt, Pd etc.; X=Al, In etc,) compounds and their hydrides, which were compared with our experimental results. Key conclusions include: (i) UTXs absorb hydrogen till H/U=~0.7 with U3T-tetrahedral sites occupied by H atoms, followed by further H absorption till H/U=~2 while crystal lattice contracting along c-axis and certain T atoms moving along c-axis direction. Energetic advantage of the crystal structure changes as well as c-axis contraction in the first stage may play an important role for the second stage. (ii) The first principles calculation showed a good agreement with experiments, showing high potential of using the calculation to predict hydrogen absorption properties. (iii) Building a database on the hydrogenation of uranium alloys based on the first principles calculations additionally to experimental results will provide an important guidance to superior alloys for hydrogen storage.

Free Research Field

原子力材料