Interatomic spacing distribution in multicomponent alloys
Interatomic spacing distribution in multicomponent alloys
A methodology to compute the distribution of interatomic distances in highly concentrated multicomponent alloys is proposed. By using the unit cell parameter and bulk modulus of the elements involved, the method accurately describes the distortion in the lattice produced by the interaction of the different atomic species. To prove this, density functional theory calculations have been used to provide the description of the lattice in a monophasic BCC MoNbTaVW high entropy alloy and its five sub-quaternary systems at different temperatures. Short-range order is also well described by the new methodology, where the mean error in the predicted atomic coordinates in comparison with the atomistic simulations is in the order of 1-2 pm over all the compositions and temperatures considered. The new method can be applied to tailor solid solution hardening, highly dependent on the distribution of interatomic distances, and guide the design of new high entropy alloys with enhanced properties.
Density functional theory, High entropy alloys, Interatomic spacing, Solid solution hardening
156-169
Toda-Caraballo, I.
104b4ea9-5418-46cc-a90f-db65f449a1fb
Wróbel, J.S.
1bbf74ca-e1ab-48c4-b5a4-71f55f9587e0
Dudarev, S.L.
15e096c8-10cc-43c6-bb32-7e2cfa6facd2
Nguyen-Manh, D.
89553f1d-a582-41f9-9e9b-8f1819309c08
Rivera-Díaz-Del-Castillo, P.E.J.
6e0abc1c-2aee-4a18-badc-bac28e7831e2
12 July 2015
Toda-Caraballo, I.
104b4ea9-5418-46cc-a90f-db65f449a1fb
Wróbel, J.S.
1bbf74ca-e1ab-48c4-b5a4-71f55f9587e0
Dudarev, S.L.
15e096c8-10cc-43c6-bb32-7e2cfa6facd2
Nguyen-Manh, D.
89553f1d-a582-41f9-9e9b-8f1819309c08
Rivera-Díaz-Del-Castillo, P.E.J.
6e0abc1c-2aee-4a18-badc-bac28e7831e2
Toda-Caraballo, I., Wróbel, J.S., Dudarev, S.L., Nguyen-Manh, D. and Rivera-Díaz-Del-Castillo, P.E.J.
(2015)
Interatomic spacing distribution in multicomponent alloys.
Acta Materialia, 97, .
(doi:10.1016/j.actamat.2015.07.010).
Abstract
A methodology to compute the distribution of interatomic distances in highly concentrated multicomponent alloys is proposed. By using the unit cell parameter and bulk modulus of the elements involved, the method accurately describes the distortion in the lattice produced by the interaction of the different atomic species. To prove this, density functional theory calculations have been used to provide the description of the lattice in a monophasic BCC MoNbTaVW high entropy alloy and its five sub-quaternary systems at different temperatures. Short-range order is also well described by the new methodology, where the mean error in the predicted atomic coordinates in comparison with the atomistic simulations is in the order of 1-2 pm over all the compositions and temperatures considered. The new method can be applied to tailor solid solution hardening, highly dependent on the distribution of interatomic distances, and guide the design of new high entropy alloys with enhanced properties.
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More information
Accepted/In Press date: 3 July 2015
e-pub ahead of print date: 12 July 2015
Published date: 12 July 2015
Keywords:
Density functional theory, High entropy alloys, Interatomic spacing, Solid solution hardening
Identifiers
Local EPrints ID: 492438
URI: http://eprints.soton.ac.uk/id/eprint/492438
ISSN: 1359-6454
PURE UUID: d123b35d-f3df-4039-abaf-456c9f9b86cb
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Date deposited: 26 Jul 2024 16:44
Last modified: 27 Jul 2024 02:08
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Contributors
Author:
I. Toda-Caraballo
Author:
J.S. Wróbel
Author:
S.L. Dudarev
Author:
D. Nguyen-Manh
Author:
P.E.J. Rivera-Díaz-Del-Castillo
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