Table 1 Predicted chemical orderings for the AlxCrFeCoNi system as a function of x, as inferred from the described Landau-type linear-response theory for cases with both bcc and fcc as the underlying crystal lattice

From: Structure, short-range order, and phase stability of the AlxCrFeCoNi high-entropy alloy: insights from a perturbative, DFT-based analysis

Lattice

Composition

Tord (K)

kord (2π/a)

Δ Al

Δ Cr

Δ Fe

Δ Co

Δ Ni

Ordered structure

fcc

CrFeCoNi

380

(0,0,1)

 

0.722

−0.049

−0.689

0.016

L12

 

Al0.5CrFeCoNi

562

(0,\(\frac{1}{2}\),1)

0.803

0.145

−0.167

−0.401

−0.381

D022

 

AlCrFeCoNi

744

(0,\(\frac{1}{2}\),1)

0.871

−0.042

−0.195

−0.321

−0.314

D022

 

Al1.5CrFeCoNi

987

(0,\(\frac{1}{2}\),1)

0.882

−0.091

−0.204

−0.301

−0.286

D022

 

Al2CrFeCoNi

1082

(0,0,1)

0.871

−0.040

−0.194

−0.308

−0.328

L12

bcc

CrFeCoNi

488

(0,0,0)

 

0.684

−0.257

0.220

−0.647

Phase Seg.

 

Al0.5CrFeCoNi

1982

(0,0,1)

0.777

0.173

−0.117

−0.470

−0.363

B2

 

AlCrFeCoNi

3006

(0,0,1)

0.831

0.073

−0.164

−0.404

−0.336

B2

 

Al1.5CrFeCoNi

3781

(0,0,1)

0.852

0.021

−0.184

−0.374

−0.315

B2

 

Al2CrFeCoNi

4386

(0,0,1)

0.863

−0.012

−0.195

−0.357

−0.298

B2

  1. Within the concentration wave formalism, a chemical ordering is described by the temperature at which ordering occurs (Tord), the wave-vector describing ordering (kord), and its chemical polarisation (Δcα). On the fcc lattice, we find a tendency towards L12 ordering competing with more complex interactions, which we interpret as a precursor to the experimentally observed D8b phase. On the bcc lattice, with increasing Al concentration, we find exceptionally strong B2 ordering tendencies, indicating this atomically ordered phase will form directly from the melt, consistent with experimental data.