Simulação computacional da difração de Laue e reconstrução da rede cristalina

Abstract

When a crystal diffracts an X-ray beam, a Laue pattern is created. Such a pattern consists of spots of constructive interference. The arrangement of these spots uniquely relates to that crystalline structure. In this work we evaluate a simple theoretical model using it, on one hand, to simulate the interference between waves diffracted by the atoms of a given crystal, which gives rise to a diffraction figure. And on the other hand we perform the reverse simulation: starting from a given Laue pattern, we reconstruct the crystal lattice that generated the diffraction pattern. We obtained good results by simulating X-ray diffraction by the simple cubic and diamond structures, and we were also able to reconstruct the simple cubic lattice by inverse Fourier transformation.