Structure refinement using precession electron diffraction tomography and dynamical diffraction: tests on experimental data
Structure refinement using precession electron diffraction tomography and dynamical diffraction: tests on experimental data
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DOI：
10.1107/s2052520615017023
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发表时间：
2015-12-01
影响因子：
1.9
通讯作者：
Petricek, Vaclav
中科院分区：
文献类型：
--
作者：
Palatinus, Lukas;Correa, Cinthia Antunes;Petricek, Vaclav
最近发表的利用动力学衍射理论从三维进动电子衍射数据进行结构修正的方法[Palatinus等人。(2015)。Acta Cryst.A71,235-244]已经应用于一组来自五个不同样品的实验数据集--Ni2Si、PrVO_3、高岭石、斜方辉石和美安石。这些数据是在不同的仪器上以不同的进动角测量的。对于每个样品，都有一个可靠的参考结构。一大系列测试表明，该方法为结构模型提供了原子位置的平均误差，通常在0.01到0.02埃之间。得到的结构模型比通过使用运动学近似来计算模型强度的精细化得到的模型要精确得多。该方法还允许可靠地确定场地占有率和确定绝对结构。在大量试验的基础上，提出了该方法的最优参数集。
The recently published method for the structure refinement from three-dimensional precession electron diffraction data using dynamical diffraction theory [Palatinus et al. (2015). Acta Cryst. A71, 235-244] has been applied to a set of experimental data sets from five different samples - Ni2Si, PrVO3, kaolinite, orthopyroxene and mayenite. The data were measured on different instruments and with variable precession angles. For each sample a reliable reference structure was available. A large series of tests revealed that the method provides structure models with an average error in atomic positions typically between 0.01 and 0.02 angstrom. The obtained structure models are significantly more accurate than models obtained by refinement using kinematical approximation for the calculation of model intensities. The method also allows a reliable determination of site occupancies and determination of absolute structure. Based on the extensive tests, an optimal set of the parameters for the method is proposed.