A comment on "Ab initio calculations of pressure-dependence of high-order elastic constants using finite deformations approach" by I. Mosyagin, A.V. Lugovskoy, O.M. Krasilnikov, Yu.Kh. Vekilov, S.I. Simak and I.A. Abrikosov

TL;DR

This paper critically reviews a recent study on ab initio calculations of elastic constants under pressure, highlighting fundamental flaws in the finite-deformation approach used.

Contribution

It provides a detailed critique of the methodology and conclusions of the referenced work, emphasizing the importance of correct finite-deformation mechanics.

Findings

Identifies fundamental flaws in the finite-deformation approach used

Highlights the need for rigorous mechanics in ab initio elastic constant calculations

Calls for improved methods in pressure-dependent elastic property modeling

Abstract

Recently, I. Mosyagin, A.V. Lugovskoy, O.M. Krasilnikov, Yu.Kh. Vekilov, S.I. Simak and I.A. Abrikosov in the paper: "Ab initio calculations of pressure-dependence of high-order elastic constants using finite deformations approach"[Computer Physics Communications 220 (2017) 2030] presented a description of a technique for ab initio calculations of the pressure dependence of second- and third-order elastic constants. Unfortunately, the work contains serious and fundamental flaws in the field of finite-deformation solid mechanics.