Fabrication of hydrogen absorption nano-sized non-equilibrium material and observation of the static and dynamic structure by neutron scattering

采用<50><50>中子衍射和反向蒙特卡罗（RMC）模拟相结合的方法，对氢气氛下球磨合成的纳米石墨、LaNi_5Dx非晶合金和Mg_Ni_3非晶合金中氢原子的占位进行了研究。然后，利用RMC模型的Voronoi分析方法研究了Zr_<0.39>Ni_<0.61>和（Zr_<0.39>Ni_<0.61>）D_<0.59>非晶合金的拓扑特征。氘代Mg_2Ni的SANS曲线表明氢原子分布均匀。氢分子在多孔材料纳米空间中的吸附行为是一个重要的研究课题，基于第一性原理分子动力学模拟和中子衍射，采用反向蒙特卡罗模拟方法对氘分子在等网格金属有机骨架（IRMOF-1）上的吸附行为进行了直接可视化研究.在研究期间，我们在日本PARC的MLF装置的空间中子源上建造了新的全散射谱仪（NOVA）。

The occupation of hydrogen atoms in the nano-graphite, the LaNi_5Dx amorphous alloys, and the Mg_<50>Ni_<50> amorphous alloy, which were synthesized by milling under hydrogen atmosphere, was clarified by a combination of neutron diffraction and Reverse Monte Carlo (RMC) simulation. Then, topological characteristics of Zr_<0.39>Ni_<0.61> and (Zr_<0.39>Ni_<0.61>)D_<0.59> amorphous alloys were investigated by using Voronoi analysis of the RMC model. The SANS curve for the deuterated Mg_2Ni showed the homogeneous distribution of hydrogen atoms. The behavior of hydrogen molecules adsorbed onto the nanospace of porous materials is of great interest and then a direct visualization of deuterium molecules adsorbed on isoreticular metal organic frameworks (IRMOF-1) was carried out by using reverse Monte Carlo simulation based on first principle molecular dynamics simulation and neutron diffraction. During the research period, we have constructed new total scattering spectrometer (NOVA) at the spallation neutron source in MLF facility of J-PARC.