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Theoretical investigation of the 70.5 degrees mixed dislocations in body-centered cubic transition metals
Mat Ctr Leoben Forsch GmbH, Simulat Dept, Leoben, Austria.;Univ Leoben, Dept Mat Sci, Chair Phys Met & Metall Mat, Leoben, Austria..
Ruhr Univ Bochum, Interdisciplinary Ctr Adv Mat Simulat ICAMS, Bochum, Germany..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Mat Ctr Leoben Forsch GmbH, Simulat Dept, Leoben, Austria..
Ruhr Univ Bochum, Interdisciplinary Ctr Adv Mat Simulat ICAMS, Bochum, Germany..
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2021 (English)In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 217, article id 117154Article in journal (Refereed) Published
Abstract [en]

The low-temperature plasticity of body-centered cubic (bcc) metals is governed by 1/2 111 screw dislocations due to their compact, non-planar core. It has been proposed that 70.5 degrees mixed (M111) dislocations may also exhibit special core structures and comparably large Peierls stresses, but the theoretical and experimental evidence is still incomplete. In this work, we present a detailed comparative study of the M111 dislocation in five bcc transition metals on the basis of atomistic simulations. We employ density functional theory and semi-empirical interatomic potentials to investigate both the core structure and the Peierls barrier of the M111 dislocation. Our calculations demonstrate that reliable prediction of M111 properties presents not only a very stringent test for the reliability of interatomic potentials but is also challenging for first-principles calculations for which careful convergence studies are required. Our study reveals that the Peierls barrier and stress vary significantly for different bcc transition metals. Sizable barriers are found for W and Mo while for Nb, Ta and Fe the barrier is comparably small. Our predictions are consistent with internal friction measurements and provide new insights into the plasticity of bcc metals.

Place, publisher, year, edition, pages
Elsevier BV , 2021. Vol. 217, article id 117154
Keywords [en]
Dislocations, Peierls barrier, Atomistic simulations, Mixed dislocations, BCC transition metals
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-301816DOI: 10.1016/j.actamat.2021.117154ISI: 000691327100008Scopus ID: 2-s2.0-85111037443OAI: oai:DiVA.org:kth-301816DiVA, id: diva2:1594751
Note

QC 20210916

Available from: 2021-09-16 Created: 2021-09-16 Last updated: 2022-06-25Bibliographically approved

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Kholtobina, Anastasiia S.

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