UACIEM: A new method to extract reliable intensities of nonequivalent systematical overlapping reflections from powder diffraction data
文献类型：期刊论文
| 作者 | Ma, HW ; Liang, JK ; Liu, GY ; Rao, GH |
| 刊名 | POWDER DIFFRACTION
 |
| 出版日期 | 2004 |
| 卷号 | 19期号:4页码:333 |
| 关键词 | ABINITIO STRUCTURE DETERMINATION X-RAY-DIFFRACTION CRYSTAL-STRUCTURES REFINEMENT |
| ISSN号 | 0885-7156 |
| 通讯作者 | Ma, HW (reprint author), Chinese Acad Sci, Inst Phys, Beijing 100080, Peoples R China. |
| 中文摘要 | A new method, namely UACIEM, to extract reliable intensities of nonequivalent systematical overlapping reflections has been proposed and tested by simulated powder diffraction data from known crystal structures. Using both crystallographic and structural chemistry information, the method reconstructs diffraction intensities and solves a crystal structure through an iterative procedure. Our study shows that UACIEM is successful for cases where more than 30% of the total scattering power is located with precision from equivalent systematical overlapping reflections. The UACIEM process is not needed when equivalent systematical overlapping reflections are sufficient to reveal a crystal structure. UACIEM may fail in cases when: (i) only a small portion of the total scattering power (e.g., less than 7%) can be located, and (ii) most of the total scattering power (e.g., 95%) is located, but the atomic coordinates are not accurately known. The UACIEM method is superior to the simple equipartition methods for nonequivalent systematical overlapping reflections. (C) 2004 International Centre for Diffraction Data. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-23 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/46294]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Ma, HW,Liang, JK,Liu, GY,et al. UACIEM: A new method to extract reliable intensities of nonequivalent systematical overlapping reflections from powder diffraction data[J]. POWDER DIFFRACTION,2004,19(4):333. |
| APA | Ma, HW,Liang, JK,Liu, GY,&Rao, GH.(2004).UACIEM: A new method to extract reliable intensities of nonequivalent systematical overlapping reflections from powder diffraction data.POWDER DIFFRACTION,19(4),333. |
| MLA | Ma, HW,et al."UACIEM: A new method to extract reliable intensities of nonequivalent systematical overlapping reflections from powder diffraction data".POWDER DIFFRACTION 19.4(2004):333. |
入库方式： OAI收割
来源：物理研究所
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