EPCryst: a computer program for solving crystal structures from powder diffraction data
文献类型：期刊论文
| 作者 | Deng, XD ; Dong, C |
| 刊名 | JOURNAL OF APPLIED CRYSTALLOGRAPHY
 |
| 出版日期 | 2011 |
| 卷号 | 44页码:230 |
| 关键词 | GENETIC ALGORITHM INTERATOMIC DISTANCES X-RAY CRYSTALLOGRAPHY COMPONENTS |
| ISSN号 | 0021-8898 |
| 通讯作者 | Deng, XD: Chinese Acad Sci, Inst Phys, Natl Lab Superconduct, Beijing 100190, Peoples R China. |
| 中文摘要 | Recently, a new algorithm has been proposed to generate a full set of trial structure models (TSMs) by enumerating all possible equivalent position combinations (EPCs) based on the unit-cell content and space-group information [Deng & Dong (2009). J. Appl. Cryst. 42, 953-958]. Using this algorithm, a new computer program named EPCryst has been developed for crystal structure determination from powder diffraction data. It is designed to solve a crystal structure as efficiently as possible. Rather than applying a time-consuming global optimization procedure on each TSM, EPCryst firstly tries to eliminate improbable TSMs. Several methods (such as the statistical analysis method and direct-space heavy-atom method) are designed to achieve this goal. Usually, a lot of improbable TSMs can be eliminated and only a few promising TSMs are preserved for global optimization by grid search or simulated annealing. These methods can greatly increase the efficiency of structure solution in direct space. Bond-length checking is available in EPCryst as a tool for crystal structure validation. EPCryst was successfully applied to determine several inorganic crystal structures using powder diffraction data obtained from PowBase [Le Bail (2000). |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/37482]  |
| 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 | Deng, XD,Dong, C. EPCryst: a computer program for solving crystal structures from powder diffraction data[J]. JOURNAL OF APPLIED CRYSTALLOGRAPHY,2011,44:230. |
| APA | Deng, XD,&Dong, C.(2011).EPCryst: a computer program for solving crystal structures from powder diffraction data.JOURNAL OF APPLIED CRYSTALLOGRAPHY,44,230. |
| MLA | Deng, XD,et al."EPCryst: a computer program for solving crystal structures from powder diffraction data".JOURNAL OF APPLIED CRYSTALLOGRAPHY 44(2011):230. |
入库方式： OAI收割
来源：物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。