Fig. 8: Atomic configurations generated by NS for AlxCoCrFeNi on the fcc lattice (x = 0.5 and 1), at temperatures of 300, 600 and 1000 K. | npj Computational Materials

Fig. 8: Atomic configurations generated by NS for AlxCoCrFeNi on the fcc lattice (x = 0.5 and 1), at temperatures of 300, 600 and 1000 K.

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

Fig. 8

We only show the Al (grey) and Ni (green) atoms in these snapshots in order to emphasise the phase separation between AlNi and the other constituent elements. It can be seen that, when x = 0.5, Al and Ni are able to form stoichiometric D022, encouraging them to separate from Fe, Co and Cr. In contrast, in the x = 1 alloy, Al prefers to evenly disperse throughout the lattice along with Ni. Note that these configurations have been replicated using periodic boundary conditions 2 × 2 × 2 times, for clarity. Images generated using Ovito89.

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