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

doi:10.1016/j.calphad.2021.102317

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 journal › Article › peer-review

27 Citations (Scopus)

Abstract

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 language	English
Article number	102317
Journal	Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume	74
DOIs	https://doi.org/10.1016/j.calphad.2021.102317
Publication status	Published - 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

Keywords

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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10.1016/j.calphad.2021.102317

Cite this

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title = "Computational design of V-CoCrFeMnNi high-entropy alloys: An atomistic simulation study",

abstract = "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.",

keywords = "2NN MEAM interatomic Potential, CoCrFeMnNiV, Computational alloy design, High-entropy alloy",

author = "Choi, {Won Mi} and Kim, {Jin Soo} and Ko, {Won Seok} and Kim, {Dong Geun} and Jo, {Yong Hee} and Sohn, {Seok Su} and Sunghak Lee and Lee, {Byeong Joo}",

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: {\textcopyright} 2021 Elsevier Ltd",

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doi = "10.1016/j.calphad.2021.102317",

language = "English",

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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

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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

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

Abstract

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Keywords

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