TY - JOUR

T1 - Interatomic spacing distribution in multicomponent alloys

AU - Toda-Caraballo, I.

AU - Wróbel, J. S.

AU - Dudarev, S. L.

AU - Nguyen-Manh, D.

AU - Rivera-Díaz-Del-Castillo, P. E J

PY - 2015/7/14

Y1 - 2015/7/14

N2 - 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.

AB - 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.

KW - Density functional theory

KW - High entropy alloys

KW - Interatomic spacing

KW - Solid solution hardening

U2 - 10.1016/j.actamat.2015.07.010

DO - 10.1016/j.actamat.2015.07.010

M3 - Journal article

AN - SCOPUS:84938062031

VL - 97

SP - 156

EP - 169

JO - Acta Materialia

JF - Acta Materialia

SN - 1359-6454

M1 - 12259

ER -