Determination of contrast factors for cubic slip-systems and their application in the microstructural characterization of binary Fm$\bar{3}$m materials

TL;DR

This paper calculates contrast factors for cubic slip-systems from first principles to improve the microstructural characterization of binary Fm$ar{3}$m materials using dislocation models.

Contribution

It introduces a first-principles method for computing contrast factors and provides a simple expression for their calculation, enhancing dislocation-based microstructural analysis.

Findings

Contrast factors calculated from first principles for cubic slip-systems.

Application of the modified Williamson-Hall method to rock-salt materials.

Improved microstructural characterization of Fm$ar{3}$m materials.

Abstract

The stress-strain anisotropy -including both elastic properties and dislocation distributions- of crystalline systems can be studied using a dislocation model proposed by Ung\'ar and Borb\'ely. However this model requires fundamental parameters (i.e., contrast factors), which take into account both the elastic properties and symmetry for each system. In this study, such contrast factors were calculated from first principles for cubic slip-systems through the evaluation of the distortion tensor in a dislocation-dependent coordinate set. Moreover, a straightforward expression for the computation of contrast factors is provided. Further analysis of the microstructural parameters was carried out using the modified Williamson-Hall method to characterize rock-salt materials.