高分辨电子显微象实空间象模拟方法的改进

在深入研究高分辨实空间象模拟方法的基础上,本文导出了一个通用的收敛判据。这个判据确定了实空间象模拟计算中,在x-y平面上的取样间距δ和在电子束入射方向上片层厚度δ的依赖关系,从而有效地克服了实空间法中存在的发散问题。此外,还给出了精确计算传播因子的新公式,并在动力学衍射计算中获得了和传统的FFT多片层法符合很好的结果。关键词：

A NEW DEVELOPMENT IN THE REAL SPACE HIGH RESOLU-TION ELECTRON MICROSCOPE SIMULATION METHOD

In a detailed study of the problem of induced numerical artifacts in the Real Space (RS) High Resolution Electron Microscopy (HREM) image simulation, a δ-ε criterion in the RS method for simulating HREM images has been derived. This condition imposes a practical limitation in choosing the sampling interval δ and the slice thickness ε for the RS method. It has been found that when the δ-ε condition is satisfied and a much more accurate formula is used for calculating the propagating factor p(r), the RS method gives results in satisfactory agreement with the conventional FFT multi-slice (FFTMS) method, but saving coputational time and avoiding the computing divergence that may arise in the RS method.