TY - JOUR
T1 - Computational design of V-CoCrFeMnNi high-entropy alloys
T2 - An atomistic simulation study
AU - Choi, Won Mi
AU - Kim, Jin Soo
AU - Ko, Won Seok
AU - Kim, Dong Geun
AU - Jo, Yong Hee
AU - Sohn, Seok Su
AU - Lee, Sunghak
AU - Lee, Byeong Joo
N1 - Funding Information:
This research was supported by the Future Material Discovery Program of the National Research Foundation of Korea (NRF) funded by the Ministry of Science and ICT of Korea ( 2016M3D1A1023383 ).
Publisher Copyright:
© 2021 Elsevier Ltd
PY - 2021/9
Y1 - 2021/9
N2 - In the high-entropy alloy (HEA) community, many researchers have been trying to improve the strength of the CoCrFeMnNi HEA by generating a transformation-induced-plasticity (TRIP) effect and/or maximizing the solid solution hardening effect. Adding vanadium (V) to the CoCrFeMnNi HEAs could be an effective way to improve strength, because vanadium stabilizes the body-centered cubic (bcc) phase and its atomic size is larger than Co, Cr, Fe, Mn, and Ni. To design high strength V-added HEAs, we investigated the effect of vanadium on the critical resolved shear stress (CRSS) by utilizing an atomistic simulation, proposing an empirical equation to estimate the relative effect of alloying elements on the CRSS. For this, we first developed the Co-Cr-Fe-Mn-Ni-V hexanary interatomic potential by newly developing the Cr-V, Fe-V, and Mn-V binary interatomic potentials. As a result, two novel V-added HEAs were designed and the designed HEAs show higher strength than the previously developed non-equiatomic CoCrFeMnNi HEAs, as predicted from the empirical equation.
AB - In the high-entropy alloy (HEA) community, many researchers have been trying to improve the strength of the CoCrFeMnNi HEA by generating a transformation-induced-plasticity (TRIP) effect and/or maximizing the solid solution hardening effect. Adding vanadium (V) to the CoCrFeMnNi HEAs could be an effective way to improve strength, because vanadium stabilizes the body-centered cubic (bcc) phase and its atomic size is larger than Co, Cr, Fe, Mn, and Ni. To design high strength V-added HEAs, we investigated the effect of vanadium on the critical resolved shear stress (CRSS) by utilizing an atomistic simulation, proposing an empirical equation to estimate the relative effect of alloying elements on the CRSS. For this, we first developed the Co-Cr-Fe-Mn-Ni-V hexanary interatomic potential by newly developing the Cr-V, Fe-V, and Mn-V binary interatomic potentials. As a result, two novel V-added HEAs were designed and the designed HEAs show higher strength than the previously developed non-equiatomic CoCrFeMnNi HEAs, as predicted from the empirical equation.
KW - 2NN MEAM interatomic Potential
KW - CoCrFeMnNiV
KW - Computational alloy design
KW - High-entropy alloy
UR - http://www.scopus.com/inward/record.url?scp=85110704645&partnerID=8YFLogxK
U2 - 10.1016/j.calphad.2021.102317
DO - 10.1016/j.calphad.2021.102317
M3 - Article
AN - SCOPUS:85110704645
SN - 0364-5916
VL - 74
JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
M1 - 102317
ER -