Neutron Powder Diffraction and Difference Maximum Entropy Method Analysis of Protium-and Deuterium-dissolved BaSn_<0.5> In_<0.5> O_<2.75+ω>
Neutron Powder Diffraction and Difference Maximum Entropy Method Analysis of Protium-and Deuterium-dissolved BaSn_<0.5> In_<0.5> O_<2.75+ω>
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氕、氘溶解BaSn_<0.5> In_<0.5> O_<2.75+ω>中子粉衍射及差值最大熵法分析
DOI：
10.1016/j.jssc.2009.06.024
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发表时间：
2009
影响因子：
3.3
通讯作者：
W. Utsumi
中科院分区：
文献类型：
--
作者：
T. Nagasaki;S. Shiotani;N. Igawa;M. Yoshino;K. Iwasaki;H. Fukazawa;W. Utsumi
我们提出了一种新方法，即中子衍射数据的差异最大熵法（MEM）分析，用于揭示质子传导氧化物中氢原子周围的详细结构。该 MEM 分析利用氕和氘溶解晶体的结构因素之间的差异。模拟表明，它不仅提供了氢原子的分布，还提高了氢原子周围 MEM 映射的空间分辨率。将氕和氘溶解的BaSn0.5In0.5O2.75+α在9K的实际衍射数据应用于9K时，差异MEM分析表明O-D键大多向第二最近的氧原子倾斜，并且氘和氧原子在间隙区域的分布可能不显着。
We propose a new method, a difference maximum entropy method (MEM) analysis of the neutron diffraction data, for revealing the detailed structure around hydrogen atoms in proton-conducting oxides. This MEM analysis uses the differences between the structure factors of protium- and deuterium-dissolved crystals. Simulations demonstrate that it not only provides the distribution of hydrogen atoms alone, but also improves the spatial resolution of MEM mapping around hydrogen atoms. Applied to actual diffraction data of protium- and deuterium-dissolved BaSn0.5In0.5O2.75+αat 9K, difference MEM analysis reveals that O–D bonds mostly tilt towards the second nearest oxygen atoms, and that the distributions of deuterium and oxygen atoms are probably insignificant in interstitial regions.