Simulations of x-ray diffraction from uniaxially-compressed highly-textured polycrystalline targets

TL;DR

This paper presents a method to simulate x-ray diffraction patterns from textured polycrystalline materials under uniaxial compression, enabling interpretation of experimental data to distinguish deformation mechanisms.

Contribution

It introduces a simulation approach for x-ray diffraction from textured polycrystals under deformation, linking diffraction patterns to specific shock-induced microstructural changes.

Findings

Simulated diffraction patterns reveal azimuthal features sensitive to deformation mechanisms.

Comparison with molecular dynamics validates the simulation approach.

Results demonstrate potential for in situ analysis of shock-induced phase transitions.

Abstract

A growing number of shock compression experiments, especially those involving laser compression, are taking advantage of in situ x-ray diffraction as a tool to interrogate structure and microstructure evolution. Although these experiments are becoming increasingly sophisticated, there has been little work on exploiting the textured nature of polycrystalline targets to gain information on sample response. Here, we describe how to generate simulated x-ray diffraction patterns from materials with an arbitrary texture function subject to a general deformation gradient. We will present simulations of Debye-Scherrer x-ray diffraction from highly textured polycrystalline targets that have been subjected to uniaxial compression, as may occur under planar shock conditions. In particular, we study samples with a fibre texture, and find that the azimuthal dependence of the diffraction patterns contains information that, in principle, affords discrimination between a number of similar shock-deformation mechanisms. For certain cases we compare our method with results obtained by taking the Fourier Transform of the atomic positions calculated by classical molecular dynamics simulations. Illustrative results are presented for the shock-induced $\alpha$-$\epsilon$ phase transition in iron, the $\alpha$-$\omega$ transition in titanium and deformation due to twinning in tantalum that is initially preferentially textured along [001] and [011]. The simulations are relevant to experiments that can now be performed using 4th generation light sources, where single-shot x-ray diffraction patterns from crystals compressed via laser-ablation can be obtained on timescales shorter than a phonon period.