Interatomic spacing distribution in multicomponent alloys

Toda-Caraballo, I. and Wróbel, J. S. and Dudarev, S. L. and Nguyen-Manh, D. and Rivera-Díaz-Del-Castillo, P. E J (2015) Interatomic spacing distribution in multicomponent alloys. Acta Materialia, 97: 12259. pp. 156-169. ISSN 1359-6454

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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.

Item Type:
Journal Article
Journal or Publication Title:
Acta Materialia
Uncontrolled Keywords:
?? density functional theoryhigh entropy alloysinteratomic spacingsolid solution hardeningelectronic, optical and magnetic materialsceramics and compositespolymers and plasticsmetals and alloys ??
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Deposited On:
25 May 2018 13:36
Last Modified:
15 Jul 2024 17:51