Influence of the electronic polymorphism of Ni on the classification and design of high entropy alloys

M. Calvo-Dahlborg (1) , Ulf Dahlborg (1) , S.G.R. Brown (2) , Jean Juraszek (1)

1 GPM - Groupe de physique des matériaux
2 College of Engineering [Swansea]

According to a recent Hume-Rothery approach, the electron concentration, e/a, and the average radius can be used to identify the domain of stability of HEAs and to estimate the phases that may occur in the alloy. The present study investigates the influence of the electronic polymorphism of nickel on the efficiency of the classification and on the design of HEAs for magnetic applications. Many different compositions were used, based on 4 to 7 elements out of a total 13 different elements (Co, Cr, Fe, Ni, Al, Cu, Pd, Ti, Mn, V, Nb, Sn, Ru). Phases have been determined by X-ray and neutron diffraction as well as in some cases high energy X-ray diffraction. The e/a for the constituent elements is calculated according to Massalski. The two polymorphic electronic structure of nickel, namely (e/a) Ni ¼ 1 or (e/a) Ni ¼ 2 are considered. The average e/a for the alloy is calculated assuming a solid solution case. The electronic structure [Ar] 3d 9 4s 1 seems to be more appropriate for the classification of HEAs. Based on a Self-organising Map predictions are made for the average magnetic moment at saturation for this electronic structure of Ni. Non-saturated values and data from the literature are compared with the predictions. The consequences of such results when modelling the structure and properties of Ni containing HEAs are presented, in particular the consideration of the shape and transformation of the Brillouin zone.

Mots clés: HEA; e/a; phases; design; magnetism; Brillouin

Domaines: Matériaux; Systèmes désordonnés et réseaux de neurones [cond-mat.dis-nn]; Science des matériaux [cond-mat.mtrl-sci]; Cristallographie

M. Calvo-Dahlborg, Ulf Dahlborg, S.G.R. Brown, Jean Juraszek. Influence of the electronic polymorphism of Ni on the classification and design of high entropy alloys. Journal of Alloys and Compounds, 2020, 824, pp.153895. ⟨10.1016/j.jallcom.2020.153895⟩. ⟨hal-02611176⟩