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

吸氢纳米非平衡材料的制备及中子散射静动态结构观察

• 批准号: 20360316
• 负责人: FUKUNAGA Toshiharu
• 金额: $ 12.73万
• 依托单位: Kyoto University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (B)
• 财政年份: 2008
• 资助国家: 日本
• 起止时间: 2008 至 2010
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-20360316/
• 关键词: 水素吸蔵; 非平衡化合物; 中性子散乱; 原子構造; 動的構造; 水素吸蔵材料; 非平衡材料; 構造解析; X線回折; 構造因子; 原子分布; リバースモンテカルロ法; 水素

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.

采用中子衍射和逆蒙特卡罗相结合的方法阐明了氢气氛下球磨合成的纳米石墨、LaNi_5Dx非晶合金和Mg_<50>Ni_<50>非晶合金中氢原子的占据情况。 （RMC）模拟。然后，利用RMC模型的Voronoi分析研究了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曲线显示氢原子均匀分布。吸附在多孔材料纳米空间上的氢分子的行为引起了人们的极大兴趣，然后利用基于第一原理分子动力学的反向蒙特卡罗模拟对吸附在等网状金属有机骨架（IRMOF-1）上的氘分子进行了直接可视化模拟和中子衍射。研究期间，我们在J-PARC MLF设施的散裂中子源上建造了新型全散射谱仪（NOVA）。

项目成果

Structure of Mg50Ni50 amorphous alloy studied by using X-ray diffraction and reverse Monte Carlo modeling

X射线衍射和逆蒙特卡罗建模研究Mg50Ni50非晶合金的结构

• 发表时间: 2009
• 作者: K. Itoh; T. Otomo; M. Sugiyama; K. Mori; T. Fukunaga
• 通讯作者: T. Fukunaga

中性子回折による非晶質合金と水素吸蔵非晶質合金の構造解析

非晶合金和吸氢非晶合金的中子衍射结构分析

• 发表时间: 2010
• 作者: 福永俊晴

Structural study on Zr_Ni_ and (Zr_Ni_)D_ amorphous alloys by neutron and X-ray diffraction

Zr_<0.39>Ni_<0.61>和(Zr_<0.39>Ni_<0.61>)D_<0.59>非晶合金的中子和X射线衍射结构研究

• 发表时间: 2009
• 作者: K.Itoh; T.Watanabe; T.Otomo; M.Sugiyama; K.Mori; T.Fukunaga
• 通讯作者: T.Fukunaga

Structural study on Zr0.39 Ni0.61 and (Zr0.39 Ni0.61) D0.59 amorphous alloys by neutron and X-ray diffraction

Zr0.39 Ni0.61和(Zr0.39 Ni0.61)D0.59非晶合金的中子和X射线衍射结构研究

• 发表时间: 2009
• 作者: K. Itoh; T. Watanabe; T. Otomo; M. Sugiyama; K. Mori; T. Fukunaga
• 通讯作者: T. Fukunaga

Structural study of amorphous LaNi_5D_x : In situ neutron and X-ray diffraction experiments in deuterium gas.

非晶LaNi_5D_x的结构研究：氘气中的原位中子和X射线衍射实验。

• 发表时间: 2009
• 作者: K.Itoh; T.Shoumura; M.Sugiyama; K.Mori; T.Fukunaga
• 通讯作者: T.Fukunaga