摘要
We study the phase behaviour of the Al_(x)CrFeCoNi high-entropy alloy.Our approach is based on a perturbative analysis of the internal energy of the paramagnetic solid solution as evaluated within the Korringa-Kohn-Rostoker formulation of density functional theory,using the coherent potential approximation to average over disorder.Via application of a Landau-type linear response theory,we infer preferential chemical orderings directly.In addition,we recover a pairwise form of the alloy internal energy suitable for study via atomistic simulations,which in this work are performed using the nested sampling algorithm.
基金
supported by a studentship within the UK Engineering and Physical Sciences Research Council-supported Centre for Doctoral Training in Modelling of Heterogeneous Systems,Grant No.EP/S022848/1
J.B.S.and C.D.W.acknowledge support from EPSRC Grant EP/W021331/1
L.B.P.acknowledges support from the EPSRC through the individual Early Career Fellowship,Grant No.EP/T000163/1
Computing facilities were provided by the University of Warwick’s Scientific Computing Research Technology Platform(SCRTP).
