Comment on "Ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes" Comp. Mat. Sci. v.126 pp.503-513 (2017)

TL;DR

This paper critically evaluates a recent study on calculating elastic properties of solute-containing bcc Fe, demonstrating that their proposed computational shortcut is invalid and emphasizing the need for rigorous methods.

Contribution

The authors refute a recent claim of computational efficiency in elastic property calculations, reaffirming the importance of rigorous methods for accurate results.

Findings

The proposed shortcut is invalid for accurate elastic calculations.

Rigorous methods are necessary for correct elastic property determination.

The critique emphasizes the importance of methodological accuracy over computational shortcuts.

Abstract

In a recent paper, the authors propose to separately calculate the volumetric and chemical contributions to the elastic stiffness coefficients of systems containing solutes, as it is "computationally more efficient". We show that this is not the case and further that their methodology and hence their results are incorrect. There is no short cut for performing the desired calculations, if done rigorously, as we show in our 2012 work.