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结晶学中的新应用。在理论和实践方面都取得了一些成功的成果。首先，开发了误差稳定的布拉韦晶格确定(BLD)和粉末自动标引的新算法和软件。几篇已发表的论文证明，与现有的所有方法相比，它们在理论上是有根据的，误差稳定的，而且非常迅速。对于BLD，也证明了只要采用类似的方法，我们的算法是不可能改进的。因此，可以说，新的软件在结晶学方面具有决定性的优势。此外，还发展了一种新的从头计算晶体结构的方法，以列举所谓的“相问题”的所有解。对于这种方法，还需要对其实际应用进行进一步的研究。

项目成果

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
• 期刊: J. Appl. Cryst
• 作者: T.Hara;K.Sato;M.Ohya;鍋島克輔;Hiroshi Haramoto;R. O-Tomiyasu
• 通讯作者: R. O-Tomiyasu

On the distribution of vanishing Fourier coefficients of average theta series on the Voronoi graph and its application to crystallography

平均θ级数消失傅里叶系数在Voronoi图上的分布及其在晶体学中的应用

• 发表时间: 2011
• 作者: 鍋島克輔;中村弥生;田島慎一;富安亮子
• 通讯作者: 富安亮子

On the distribution of vanishing Fourier coefficients of average theta series in the Conway topograph and its application to crystallography

康威形貌图中平均θ级数消失傅里叶系数的分布及其在晶体学中的应用

• 作者: Takayuki Miyadera;Steven Phillips (Takayuki Miyadera);加藤昇吾;佐々木 浩宣;R. O-Tomiyasu
• 通讯作者: R. O-Tomiyasu

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
• 期刊: Acta Cryst
• 作者: 原利英;佐藤圭子;大矢雅則;澤 正憲;原本博史;R. O-Tomiyasu
• 通讯作者: R. O-Tomiyasu

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
• 期刊: J. Phys. Soc. Jpn, Supplement B
• 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