TY - JOUR
T1 - Impact of interstitial C on phase stability and stacking-fault energy of the CrMnFeCoNi high-entropy alloy
AU - Ikeda, Yuji
AU - Tanaka, Isao
AU - Neugebauer, Jörg
AU - Körmann, Fritz
PY - 2019
Y1 - 2019
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85075300468&partnerID=8YFLogxK
U2 - 10.1103/PhysRevMaterials.3.113603
DO - 10.1103/PhysRevMaterials.3.113603
M3 - Article
AN - SCOPUS:85075300468
SN - 2475-9953
VL - 3
JO - Physical Review Materials
JF - Physical Review Materials
IS - 11
M1 - 113603
ER -