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

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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.
Author(s)
고원석Byeong-Joo LeeDong Geun KimJin-Soo KimSeok Su SohnSunghak LeeWon-Mi ChoiYong Hee Jo
Issued Date
2021
Type
Article
Keyword
High-entropy alloyComputational alloy design2NN MEAM interatomic PotentialCoCrFeMnNiV
DOI
10.1016/j.calphad.2021.102317
URI
https://oak.ulsan.ac.kr/handle/2021.oak/8994
https://ulsan-primo.hosted.exlibrisgroup.com/primo-explore/fulldisplay?docid=TN_cdi_gale_infotracacademiconefile_A671897216&context=PC&vid=ULSAN&lang=ko_KR&search_scope=default_scope&adaptor=primo_central_multiple_fe&tab=default_tab&query=any,contains,Computational%20design%20of%20V-CoCrFeMnNi%20high-entropy%20alloys:%20An%20atomistic%20simulation%20study&offset=0&pcAvailability=true
Publisher
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
Location
영국
Language
영어
ISSN
0364-5916
Citation Volume
74
Citation Number
1
Citation Start Page
102317
Citation End Page
102317
Appears in Collections:
Engineering > Material Engineering
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