Simulation of Bragg coherent diffraction imaging
Simulation of Bragg coherent diffraction imaging
复制标题
布拉格相干衍射成像模拟
DOI：
10.1088/2399-6528/ac6ab0
复制
发表时间：
2022
影响因子：
1.2
通讯作者：
Mokhtar A
中科院分区：
文献类型：
--
作者：
Mokhtar A
通过适当的Bragg相干衍射成像（BCDI）实验，将晶体内原子的排列和偏离理想晶格的信息编码在衍射图中。对单晶胞内原子的特定位移如何改变BCDI衍射图案和随后的实空间图像的预知通常对解释有用，并且可以为材料设计提供有价值的见解。在这里，我们报告了一种原子方法，通过因式分解和消除传统方法中的某些冗余来有效地模拟BCDI衍射模式。我们的方法能够在不影响恢复相位信息的情况下将计算时间减少几个数量级，因此能够在具有任意晶格畸变的纳米级晶体上进行可行的原子模拟。
The arrangement of atoms within a crystal and information on deviations from the ideal lattice is encoded in the diffraction pattern obtained from an appropriately conducted Bragg coherent diffraction imaging (BCDI) experiment. A foreknowledge of how specific displacements of atoms within the unit cell alter the BCDI diffraction pattern and the subsequent real-space image is often useful for interpretation and can provide valuable insight for materials design. Here we report on an atomistic approach to efficiently simulate BCDI diffraction patterns by factorising and eliminating certain redundancies in the conventional approach. Our method is able to reduce the computation time by several orders of magnitude without compromising the recovered phase information and therefore enables feasible atomistic simulations on nanoscale crystals with arbitrary lattice distortions.