Screw dislocations in BCC transition metals: from <i>ab initio</i> modeling to yield criterion

Emmanuel Clouet; Baptiste Bienvenu; Lucile Dezerald; David Rodney

doi:10.5802/crphys.75

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

Emmanuel Clouet ¹ ; Baptiste Bienvenu ¹ ; Lucile Dezerald ² ; David Rodney ³

¹ Université Paris-Saclay, CEA, Service de Recherches de Métallurgie Physique, 91191, Gif-sur-Yvette, France
² Institut Jean Lamour, CNRS UMR 7198, Université de Lorraine, F-54000 Nancy, France
³ Institut Lumière Matière, Université Lyon 1 - CNRS, Villeurbanne F-69622, France

Comptes Rendus. Physique, Plasticity and Solid State Physics, Volume 22 (2021) no. S3, pp. 83-116.

Résumé

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.

Première publication : 2021-06-09
Publié le : 2021-12-16

DOI : 10.5802/crphys.75

Mots-clés : Dislocations, Plasticity, Density functional theory, Body-centered cubic metals, Tungsten

Affiliations des auteurs :

Emmanuel Clouet ¹ ; Baptiste Bienvenu ¹ ; Lucile Dezerald ² ; David Rodney ³

¹ Université Paris-Saclay, CEA, Service de Recherches de Métallurgie Physique, 91191, Gif-sur-Yvette, France
² Institut Jean Lamour, CNRS UMR 7198, Université de Lorraine, F-54000 Nancy, France
³ Institut Lumière Matière, Université Lyon 1 - CNRS, Villeurbanne F-69622, France

Licence :

CC-BY 4.0

Droits d'auteur : Les auteurs conservent leurs droits

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     author = {Emmanuel Clouet and Baptiste Bienvenu and Lucile Dezerald and David Rodney},
     title = {Screw dislocations in {BCC} transition metals: from \protect\emph{ab initio} modeling to yield criterion},
     journal = {Comptes Rendus. Physique},
     pages = {83--116},
     publisher = {Acad\'emie des sciences, Paris},
     volume = {22},
     number = {S3},
     year = {2021},
     doi = {10.5802/crphys.75},
     language = {en},
}

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Emmanuel Clouet; Baptiste Bienvenu; Lucile Dezerald; David Rodney. Screw dislocations in BCC transition metals: from ab initio modeling to yield criterion. Comptes Rendus. Physique, Plasticity and Solid State Physics, Volume 22 (2021) no. S3, pp. 83-116. doi : 10.5802/crphys.75. https://comptes-rendus.academie-sciences.fr/physique/articles/10.5802/crphys.75/

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