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First principles investigation of carbonscrewdislocation interactions in bodycenteredcubic metals

Abstract : Using ab initio density functional theory calculations, we investigate the effectof interstitial carbon solutes on 1 2et10216;111et10217; screw dislocations in non-magneticbody-centered cubic transition metals from group 5 (V, Nb, Ta) and group 6(Mo, W). The two groups are found to display different solutedislocationinteraction behaviors. Group 6 shows a core reconstruction similar to thatpreviously reported in Fe(C) the dislocation adopts a hard-core configurationwith the carbon atoms at the center of regular trigonal prisms formed by themetal atoms. The solutedislocation interaction energies are strongly attractive,ranging from et8722;1.3 to et8722;1.9 eV depending on the metal and the carboncarbon distance. By way of contrast, the configuration of lowest energy ingroup 5 consists of the dislocation in its easy core and the carbon atom in afifth nearest neighbor octahedral site. The configuration is attractive, but lessthan in group 6. We show that this group dependence is consistent with thecarbon local environment in the stable stoichiometric carbide structures,namely cubic NaCl-type for group 5 and hexagonal WC-type for group 6 inboth cases the carbon atoms are at the center of octahedra and prismsrespectively.
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Submitted on : Wednesday, October 30, 2019 - 3:44:36 PM
Last modification on : Thursday, October 15, 2020 - 8:54:04 AM

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B. Luthi, L. Ventelon, C. Elsaesser, D. Rodney, F. Willaime. First principles investigation of carbonscrewdislocation interactions in bodycenteredcubic metals. Modelling and Simulation in Materials Science and Engineering, IOP Publishing, 2017, 25, ⟨10.1088/1361-651X/aa88eb⟩. ⟨cea-02339924⟩

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