Computational design of V-CoCrFeMnNi high-entropy alloys: An atomistic simulation study

Won Mi Choi, Jin Soo Kim, Won Seok Ko, Dong Geun Kim, Yong Hee Jo, Seok Su Sohn, Sunghak Lee, Byeong Joo Lee

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)


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.

Original languageEnglish
Article number102317
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Publication statusPublished - 2021 Sept

Bibliographical note

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


  • 2NN MEAM interatomic Potential
  • CoCrFeMnNiV
  • Computational alloy design
  • High-entropy alloy

ASJC Scopus subject areas

  • General Chemistry
  • General Chemical Engineering
  • Computer Science Applications


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