Screw dislocations in BCC transition metals: from ab initio modeling to yield criterion

Emmanuel Clouet; Baptiste Bienvenu; Lucile Dezerald; David Rodney

doi:10.5802/crphys.75

journal article Dec 16, 2021

Screw dislocations in BCC transition metals: from ab initio modeling to yield criterion

Emmanuel Clouet

Baptiste Bienvenu

Lucile Dezerald

David Rodney

Comptes Rendus. Physique Vol. 22 No. S3 pp. 83-116 · MathDoc/Centre Mersenne

View at Publisher Save 10.5802/crphys.75

Abstract

We show here how density functional theory calculations can be used to predict the temperature- and orientation-dependence of the yield stress of body-centered cubic (BCC) metals in the thermally-activated regime where plasticity is governed by the glide of screw dislocations with a

1
/
2
〈
111
〉

Burgers vector. Our numerical model incorporates non-Schmid effects, both the twinning/antitwinning asymmetry and non-glide effects, characterized through
ab initio
calculations on straight dislocations. The model uses the stress-dependence of the kink-pair nucleation enthalpy predicted by a line tension model also fully parameterized on
ab initio
calculations. The methodology is illustrated here on BCC tungsten but is applicable to all BCC metals. Comparison with experimental data allows to highlight both the successes and remaining limitations of our modeling approach.

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Published: Dec 16, 2021
Vol/Issue: 22(S3)
Pages: 83-116

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Cite This Article

Emmanuel Clouet, Baptiste Bienvenu, Lucile Dezerald, et al. (2021). Screw dislocations in BCC transition metals: from ab initio modeling to yield criterion. Comptes Rendus. Physique, 22(S3), 83-116. https://doi.org/10.5802/crphys.75

Screw dislocations in BCC transition metals: from ab initio modeling to yield criterion

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