Mechanical properties of CrFeCoNiCu<sub>x</sub> (0 ≤ <i>x</i> ≤ 0.3) HEAs from first-principles calculations

In the two-phase high-entropy alloys (HEAs) (i.e., FCC, BCC), the modulation of the BCC phase is crucial for improving the mechanical properties of FCC-type HEAs. The stability of the phase of (CoCrNi)100−xAlx (0 ≤ x ≤ 28 at. %) HEAs is studied using first-principles calculations. The Al content on the phase transition of CoCrNi HEAs is discussed. The theoretical values of lattice parameter a (x) increase with increasing Al concentration, which is consistent with the earlier experimental findings. The crystal structure transitions from the FCC to BCC crystal structure as the Al content increases. At x < 11.8 at. %, Al alloying lowers the elastic stability of the BCC and FCC phases, whereas excessive Al doping causes the FCC phase to BCC phase transition (x > 21.4 at. %). The crystal structure has an ideal mix phase of BCC and FCC at x = 18.8 at. %, which results in excellent strength-ductility synergy of HEAs. There is a phase transition point at x = 11.8 at. %, where there may be a competition between phase transition and dislocation nucleation, which improves strength. The work in this paper provides new ideas for the design of future high-performance duplex phase HEAs.

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Mechanical properties of CrFeCoNiCu_x (0 ≤ x ≤ 0.3) HEAs from first-principles calculations

Abstract: Frist-principles calculations combined with exact muffin-tin orbitals and coherent potential approximation methods is conducted to investigate the effects of Cu content on mechanical properties of CrFeCoNiCux (0 ≤ x ≤ 0.3) HEAs.

Cited by 2 publications

References 60 publications

Computational and experimental investigation of a new non equiatomic FCC single-phase Cr15Cu5Fe20Mn25Ni35 high-entropy alloy

Computational and experimental investigation of a new non equiatomic FCC single-phase Cr15Cu5Fe20Mn25Ni35 high-entropy alloy

First-principles calculation of phase transitions and mechanical properties of (CoCrNi)100−xAlx (0 ≤ x ≤ 28 at. %) high-entropy alloys

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Mechanical properties of CrFeCoNiCux (0 ≤ x ≤ 0.3) HEAs from first-principles calculations

Abstract: Frist-principles calculations combined with exact muffin-tin orbitals and coherent potential approximation methods is conducted to investigate the effects of Cu content on mechanical properties of CrFeCoNiCux (0 ≤ x ≤ 0.3) HEAs.

Cited by 2 publications

References 60 publications

Computational and experimental investigation of a new non equiatomic FCC single-phase Cr15Cu5Fe20Mn25Ni35 high-entropy alloy

Computational and experimental investigation of a new non equiatomic FCC single-phase Cr15Cu5Fe20Mn25Ni35 high-entropy alloy

First-principles calculation of phase transitions and mechanical properties of (CoCrNi)100−xAlx (0 ≤ x ≤ 28 at. %) high-entropy alloys

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Mechanical properties of CrFeCoNiCu_x (0 ≤ x ≤ 0.3) HEAs from first-principles calculations