无定形固体
同步辐射
逆向蒙特卡罗
散射
协调数
径向分布函数
小角X射线散射
材料科学
蒙特卡罗方法
同步加速器
结晶学
分子动力学
X射线
离子
分子物理学
化学
光学
物理
晶体结构
计算化学
中子衍射
统计
数学
有机化学
作者
Futoshi Utsuno,Hiroyuki Inoue,Itaru Yasui,Yukio Shimane,Shigekazu Tomai,Shigeo Matsuzaki,Kazuyoshi Inoue,Ichiro Hirosawa,Masugu Sato,Tetsuo Honma
标识
DOI:10.1016/j.tsf.2005.08.256
摘要
Grazing incidence X-ray scattering (GIXS) using synchrotron radiation is a very useful method for structural analysis of amorphous films. We investigated the structure of amorphous In2O3 film utilizing GIXS at BL19B2 in SPring-8. Radial distribution function (RDF) was obtained from the measurement data. Structural models were constructed by molecular dynamics (MD) and reverse Monte-Carlo (RMC) simulations, and the calculated RDFs from the simulations were compared with that observed. It was found that the average oxygen coordination number around In ions was almost 6 and the average length 2.12 Å, which was smaller by about 3% than that of 2.18 Å in crystalline In2O3. It was concluded that the atomic arrangement of the amorphous In2O3 was characterized by the increase in the number and the boarder angle of distribution of corner-sharing In–O–In bond compared with crystalline In2O3.
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