Improvement of precision in refinements of structure factors using convergent-beam electron diffraction patterns taken at Bragg-excited conditions,Acta Crystallographica Section A: Foundations and Advances

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Improvement of precision in refinements of structure factors using convergent-beam electron diffraction patterns taken at Bragg-excited conditions
Acta Crystallographica Section A: Foundations and Advances ( IF 1.9 ) Pub Date : 2021-06-14 , DOI: 10.1107/s2053273321004137
B Aryal ₁ , D Morikawa ₁ , K Tsuda ₂ , M Terauchi ₁

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A local structure analysis method based on convergent-beam electron diffraction (CBED) has been used for refining isotropic atomic displacement parameters and five low-order structure factors with sin gθ/λ ≤ 0.28 Å⁻¹ of potassium tantalate (KTaO₃). Comparison between structure factors determined from CBED patterns taken at the zone-axis (ZA) and Bragg-excited conditions is made in order to discuss their precision and sensitivities. Bragg-excited CBED patterns showed higher precision in the refinement of structure factors than ZA patterns. Consistency between higher precision and sensitivity of the Bragg-excited CBED patterns has been found only for structure factors of the outer zeroth-order Laue-zone reflections with larger reciprocal-lattice vectors. Correlation coefficients among the refined structure factors in the refinement of Bragg-excited patterns are smaller than those of the ZA ones. Such smaller correlation coefficients lead to higher precision in the refinement of structure factors.

中文翻译：

使用在布拉格激发条件下拍摄的会聚束电子衍射图提高结构因子细化的精度

基于会聚束电子衍射 (CBED) 的局部结构分析方法已被用于细化各向同性原子位移参数和五个低阶结构因子，其中 sin gθ/λ ≤ 0.28 Å ^-1钽酸钾 (KTaO ₃）。对从区轴 (ZA) 和布拉格激发条件处获取的 CBED 模式确定的结构因素进行比较，以讨论它们的精度和灵敏度。布拉格激发的 CBED 模式在结构因子的细化方面显示出比 ZA 模式更高的精度。仅在具有较大倒易晶格向量的外部零阶劳厄区反射的结构因子中发现了布拉格激发 CBED 图案的更高精度和灵敏度之间的一致性。在Bragg激发模式的细化中，细化结构因子之间的相关系数小于ZA的相关系数。这种较小的相关系数导致结构因子的细化精度更高。

更新日期：2021-07-01

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