ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

Advanced Study Group Ab Initio Based Modelling (ABM)

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Impact of interstitial C on phase stability and stacking-fault energy of the CrMnFeCoNi high-entropy alloy

Y. Ikeda, I. Tanaka, J. Neugebauer, F. Körmann.

Physical Review Letters, American Physical Society, 3, 113603, (2019)

Interstitial alloying in CrMnFeCoNi-based high-entropy alloys is known to modify their mechanical properties. Specifically, strength can be increased due to interstitial solid-solution hardening, while simultaneously affecting ductility. In this paper, first-principles calculations are carried out to analyze the impact of interstitial C atoms on CrMnFeCoNi in the fcc and the hcp phases. Our results show that C solution energies are widely spread and sensitively depend on the specific local environments. Using the computed solution-energy distributions together with statistical mechanics concepts, we determine the impact of C on the phase stability. C atoms are found to stabilize the fcc phase as compared to the hcp phase, indicating that the stacking-fault energy of CrMnFeCoNi increases due to C alloying. Using our extensive set of first-principles computed solution energies, correlations between them and local environments around the C atoms are investigated. This analysis reveals, e.g., that the local valence-electron concentration around a C atom is well correlated with its solution energy.

Keyword(s): interstitials; stacking faults; disordered alloys; transition metals; density functional theory;
DOI: 10.1103/PhysRevMaterials.3.113603
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