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arXiv · 1708.08091

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)

D. Psiachos
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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.

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D. Psiachos. 2017-08-27. 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). https://arxiv.org/abs/1708.08091

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