On the computation of diffraction peaks from discrete defects in continuous media: comparison of displacement and strain-based methods

This study introduces a numerical tool to generate virtual diffraction peaks from known elastic displacement or strain fields arising in the presence of discrete straight or curved dislocations in continuous media. The tool allows for the generation of diffraction peaks according to three methods: the displacement-based Fourier method of Warren, the Stokes–Wilson approximate method and a new average-strain-based Fourier method. The trade-off between the accuracy and the demand for computational power of the three methods is discussed. The work is applied to the cases of single-crystal microstructures containing (i) straight dislocations, (ii) low-angle symmetric tilt grain boundaries, (iii) a restrictedly random distribution of dislocations and (iv) complex microstructures generated by discrete dislocation dynamics, to illustrate the differences and domains of validity of the aforementioned methods. Dissimilar diffraction profiles reveal that peak broadening from dislocated crystals has additional contributions coming from strain gradients – a feature that is rejected in the Stokes–Wilson approximation. The problem of dealing with multi-valued displacement fields faced in the displacement-based Fourier method is overcome by the new average-strain-based Fourier method