Interatomic spacing distribution in multicomponent alloys

• Published in: Acta materialia Vol. 97; pp. 156 - 169
• Main Authors: Toda-Caraballo, I., Wróbel, J.S., Dudarev, S.L., Nguyen-Manh, D., Rivera-Díaz-del-Castillo, P.E.J.
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.09.2015
• Subjects: Alloys; Bulk modulus; Computer simulation; Density functional theory; Entropy; High entropy alloys; Interatomic distance; Interatomic spacing; Lattices; Methodology; Solid solution hardening; Unit cell; High entropy alloys; Interatomic spacing; Density functional theory; Solid solution hardening
• ISSN: 1359-6454; 1873-2453
• DOI: 10.1016/j.actamat.2015.07.010

[Display omitted] 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 1–2pm 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.