TY - JOUR
T1 - Development of a plasticity-oriented interatomic potential for CrFeMnNi high entropy alloys
AU - Daramola, Ayobami
AU - Bonny, Giovanni
AU - Adjanor, Gilles
AU - Domain, Christophe
AU - Monnet, Giath
AU - Fraczkiewicz, Anna
N1 - Score=10
PY - 2022/2/15
Y1 - 2022/2/15
N2 - An interatomic potential (termed EAM-21) has been developed with the embedded atomic method (EAM) for CrFeMnNi quaternary HEAs. This potential is based on a previously developed potential for CrFeNi ternary alloys. The parameters to develop the potential were determined by fitting to experimental values, density functional theory (DFT) and thermodynamic calculations, to reproduce the main crystal characteristics, namely: the stability of the fcc phase, elastic constants, and stacking fault energy. Its applicability for the study of plastic deformation mechanisms was checked by calculations of behaviour of a ½〈1 1 0〉{1 1 1} edge dislocation in equiatomic quaternary CrFeMnNi alloy, as well as its less-complex subsystems (ternaries, binaries, and pure metals). The calculations were performed in the domain of temperatures between 0 and 900 K; smooth and stable glide of an edge dislocation and fcc phase stability in this temperature range was confirmed. This study demonstrates the suitability of the EAM-21 potential for the analysis of plasticity mechanisms and mechanical properties of CrFeMnNi HEAs.
AB - An interatomic potential (termed EAM-21) has been developed with the embedded atomic method (EAM) for CrFeMnNi quaternary HEAs. This potential is based on a previously developed potential for CrFeNi ternary alloys. The parameters to develop the potential were determined by fitting to experimental values, density functional theory (DFT) and thermodynamic calculations, to reproduce the main crystal characteristics, namely: the stability of the fcc phase, elastic constants, and stacking fault energy. Its applicability for the study of plastic deformation mechanisms was checked by calculations of behaviour of a ½〈1 1 0〉{1 1 1} edge dislocation in equiatomic quaternary CrFeMnNi alloy, as well as its less-complex subsystems (ternaries, binaries, and pure metals). The calculations were performed in the domain of temperatures between 0 and 900 K; smooth and stable glide of an edge dislocation and fcc phase stability in this temperature range was confirmed. This study demonstrates the suitability of the EAM-21 potential for the analysis of plasticity mechanisms and mechanical properties of CrFeMnNi HEAs.
KW - CrFeMnNi high entropy alloys
KW - Atomistic simulations
KW - EAM potential
UR - https://ecm.sckcen.be/OTCS/llisapi.dll/overview/52320803
U2 - 10.1016/j.commatsci.2021.111165
DO - 10.1016/j.commatsci.2021.111165
M3 - Article
SN - 0927-0256
VL - 203
JO - Computational Materials Science
JF - Computational Materials Science
M1 - 111165
ER -