Interatomic spacing distribution in multicomponent alloys

Interatomic spacing distribution in multicomponent alloys

Interatomic spacing distribution in multicomponent alloys 150 150 UKAEA Opendata
CCFE-PR(15)61

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 methodology, where the mean error in atomic coordinates with respect to the atomistic simulations is in the order of 1-2 pm over all 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.

Collection:
Journals
Journal:
Acta Materialia
Publisher:
Elsevier
Published date:
09/01/2015