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)

Autor:	Psiachos, D.
Rok vydání:	2017
Předmět:	Condensed Matter - Materials Science
Druh dokumentu:	Working Paper
Popis:	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.
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1708.08091 Zobrazit plný text záznamu View this record from Arxiv