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)
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...
Gespeichert in:
1. Verfasser: | |
---|---|
Format: | Artikel |
Sprache: | eng |
Schlagworte: | |
Online-Zugang: | Volltext bestellen |
Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
Zusammenfassung: | 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. |
---|---|
DOI: | 10.48550/arxiv.1708.08091 |