New approach towards ab-initio powder crystal structure determination using global optimization method

使用全局优化方法从头算粉末晶体结构的新方法

• 批准号: 22740077
• 负责人: OISHI-TOMIYASU Ryoko
• 金额: $ 2.08万
• 依托单位: High Energy Accelerator Research Organization
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Young Scientists (B)
• 财政年份: 2010
• 资助国家: 日本
• 起止时间: 2010-04-01 至 2013-03-31
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-22740077/
• 关键词: 結晶構造解析; 粉末指数付け; ブラベー格子; 二次形式; 簡約理論; 粉末未知構造解析; 位相問題; 平均テータ級数; 多項式計画問題; 大域的最適化; 半正定値計画法

Our study aims to create new application of mathematics to crystallography. A number of successful results were gained as a result, in both theoretical and practical aspects. Firstly, new algorithms and software were developed for error-stable Bravais lattice determination (BLD) and powder auto-indexing. As proved in several published papers, they are theoretically well-founded, error-stable and very prompt compared to all the existing methods. With regard to BLD, it was also proved that it is impossible to improve our algorithm as long as a similar methodology is adapted. Therefore, it may be said that the new software have decisive advantages in crystallography. In addition, a new method for ab-initio crystal structure determination was developed in order to enumerate all the solutions of so called "phase problem". For the method, additional study about its practical application is still necessary.

我们的研究旨在创造数学在晶体学中的新应用。在理论和实践方面都取得了许多成功的成果。首先，开发了用于误差稳定布拉维点阵测定（BLD）和粉末自动索引的新算法和软件。正如几篇已发表的论文所证明的那样，与所有现有方法相比，它们在理论上有充分的依据，误差稳定且非常迅速。对于BLD，也证明了只要采用类似的方法就不可能改进我们的算法。 因此，可以说新软件在晶体学方面具有决定性的优势。此外，还开发了一种从头算晶体结构测定的新方法，以枚举所谓“相问题”的所有解决方案。 对于该方法，仍需要对其实际应用进行进一步的研究。

项目成果

Rapid Bravais-lattice determination algorithm for lattice parameters containing large observation errors

含有大观测误差的晶格参数的快速布拉维晶格确定算法

• DOI: 10.1107/s0108767312024579
• 发表时间: 2012
• 作者: R. O

Super High Resolution Powder Diffractometer at J-PARC

J-PARC 超高分辨率粉末衍射仪

• 发表时间: 2011
• 作者: S. Torii; M. Yonemura; T. Y. Surya Panca Putra; J. Zhang; P. Miao; T. Muroya; R. Tomiyasu; T. Morishima; S. Sato; H. Sagehashi; Y. Noda; T. Kamiyama
• 通讯作者: T. Kamiyama

Instructions for PeakSearch CUI program

PeakSearch CUI 程序说明

Reversed de Wolff figure of merit and its application to powder indexing solutions

逆德沃尔夫品质因数及其在粉末分度解决方案中的应用

• DOI: 10.1107/s0021889813018773
• 发表时间: 2013
• 作者: R. O

Application of matrix decomposition algorithms for singular matrices to Pawley method in Z-Rietveld

奇异矩阵矩阵分解算法在Z-Rietveld中Pawley方法中的应用

• DOI: 10.1107/s0021889812003998
• 发表时间: 2012
• 作者: R. Oishi;T. Kamiyama
• 通讯作者: T. Kamiyama