Rapid Bravais-lattice determination algorithm for lattice parameters containing large observation errors
Rapid Bravais-lattice determination algorithm for lattice parameters containing large observation errors
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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
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发表时间：
2012
期刊：
影响因子：
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通讯作者：
R. O-Tomiyasu
中科院分区：
文献类型：
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作者：
原利英;佐藤圭子;大矢雅則;澤 正憲;原本博史;R. O-Tomiyasu
本文介绍了一种新的Bravais-lattice确定算法。对于误差稳定的Bravais-lattice测定，Andrews & Bernstein [Acta crystal]。（1988）， A44, 1009-1018]提出了使用运算来搜索接近buerger约简的单元。虽然这些操作在他们的方法中起着至关重要的作用，但它们增加了计算时间，特别是当（粉末）自动标引中获得的晶格参数应该包含很大的误差时。除了晶格参数具有精确值时所需的操作外，新算法只需要几个排列矩阵。从而大大提高了误差稳定的Bravais-lattice确定的计算效率。此外，在一个非常一般的假设下，证明了新方法是误差稳定的。给出了误差稳定判定的详细算法和矩阵集。
A new Bravais-lattice determination algorithm is introduced herein. For error-stable Bravais-lattice determination, Andrews & Bernstein [Acta Cryst. (1988), A44, 1009–1018] proposed the use of operations to search for nearly Buerger-reduced cells. Although these operations play an essential role in their method, they increase the computation time, in particular when lattice parameters obtained in (powder) auto-indexing are supposed to contain large errors. The new algorithm requires only several permutation matrices in addition to the operations that are necessary when the lattice parameters have exact values. As a result, the computational efficiency of error-stable Bravais-lattice determination is improved considerably. Furthermore, the new method is proved to be error stable under a very general assumption. The detailed algorithms and the set of matrices sufficient for error-stable determination are presented.