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An improved method assigning three-dimensional atomic potentials to multiple slices in exit-wave simulations of Transmission Electron Microscopy
Ultramicroscopy ( IF 2.1 ) Pub Date : 2021-08-10 , DOI: 10.1016/j.ultramic.2021.113370
K P Wu 1 , B W Gao 1 , F H Zhang 1 , Y Yao 2 , F Lin 1
Affiliation  

An atomic potential should be assigned to several slices in the multislice method owing to its three-dimensional (3D) distribution. Based on a formula including several Gaussian functions to fit electron atomic scattering factors, a simple analytical expression is proposed to calculate the potential of atoms projected onto multiple slices. The potential in 3D distribution is properly projected onto slices that do not contain the atomic centroid. Thus, the fluctuations in atomic altitude influence the assigning of atomic potentials is considered correctly. The projected potential is calculated in a reciprocal space and involves an accurate 3D atomic position. Tests conducted with a plausible Ag chain verify the good performance of this new approach. The simulated exit wave leaving a complex crystal of Ba6Nd2Ti4O17 demonstrates that the proposed simulation approach is better than the traditional multislice method.



中文翻译:

透射电子显微镜出射波模拟中将三维原子势分配给多个切片的改进方法

由于其三维 (3D) 分布,原子势应分配给多层方法中的多个切片。基于包含多个高斯函数的公式来拟合电子原子散射因子,提出了一个简单的解析表达式来计算投影到多个切片上的原子势。3D 分布中的势能被正确地投影到不包含原子质心的切片上。因此,原子高度的波动影响原子势的分配被正确考虑。投影势在倒易空间中计算,并涉及准确的 3D 原子位置。使用似是而非的银链进行的测试验证了这种新方法的良好性能。离开复杂晶体 Ba 6 Nd的模拟出射波2 Ti 4 O 17表明所提出的模拟方法优于传统的多切片方法。

更新日期:2021-08-19
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