Please use this identifier to cite or link to this item:
Full metadata record
DC FieldValueLanguage
dc.contributor.authorBabicheva, Ritaen_US
dc.contributor.authorJarlöv, Askeren_US
dc.contributor.authorZheng, Hanen_US
dc.contributor.authorDmitriev, Sergeyen_US
dc.contributor.authorKorznikova, Elenaen_US
dc.contributor.authorNai, Sharon Mui Lingen_US
dc.contributor.authorRamamurty, Upadrastaen_US
dc.contributor.authorZhou, Kunen_US
dc.identifier.citationBabicheva, R., Jarlöv, A., Zheng, H., Dmitriev, S., Korznikova, E., Nai, S. M. L., Ramamurty, U. & Zhou, K. (2022). Effect of short-range ordering and grain boundary segregation on shear deformation of CoCrFeNi high-entropy alloys with Al addition. Computational Materials Science, 215, 111762-.
dc.description.abstractA method combining molecular dynamics (MD) and Monte Carlo (MC) simulation is used to analyze the short-range ordering and grain boundary (GB) segregation in the bi-crystals of equiatomic CoCrFeNi and Al (8 at%)-CoCrFeNi high-entropy alloys (HEAs). Based on the structures of the two HEAs obtained by the combined MC/MD method, their defect evolution and deformation mechanisms during shear deformation at 300 K are studied. In addition, the bi-crystals of the Al (8 at%)-CoCrFeNi HEA with the inclusion of B2 intermetallic AlNi particles at the GBs are considered. For the CoCrFeNi HEA, the Cr and Fe atoms are revealed to segregate to GBs. In contrast, it is observed in the Al (8 at%)-CoCrFeNi HEA that Al and Fe have a strong tendency to segregate to GBs, while local ordering results in the formation of Fe3Al clusters, which in turn increase the stacking fault energy of the alloy. The GB segregation and the deformation behaviour of the alloys are found to be highly sensitive to the crystallographic orientation of the bi-crystals. The GB segregation, especially by the Al atoms, stabilizes the GBs and resists the plastic deformation through GB sliding and the GB migration. Overall, the Al (8 at%)-CoCrFeNi HEA with Al-atom segregation at GBs demonstrates an increased shear yield strength compared with the material without the Al addition. On the other hand, the AlNi particles reduce the yield strength of the HEA owing to the formation of amorphous structure at the face-centered cubic/B2 interface and thus facilite the GB sliding. The obtained results provide insights into designing HEAs with improved mechanical properties through GB engineering.en_US
dc.description.sponsorshipAgency for Science, Technology and Research (A*STAR)en_US
dc.relation.ispartofComputational Materials Scienceen_US
dc.rights© 2022 Elsevier B.V. All rights reserved.en_US
dc.subjectEngineering::Mechanical engineeringen_US
dc.titleEffect of short-range ordering and grain boundary segregation on shear deformation of CoCrFeNi high-entropy alloys with Al additionen_US
dc.typeJournal Articleen
dc.contributor.schoolSchool of Mechanical and Aerospace Engineeringen_US
dc.contributor.researchNanyang Environment and Water Research Instituteen_US
dc.contributor.researchEnvironmental Process Modelling Centreen_US
dc.subject.keywordsHigh-Entropy Alloyen_US
dc.subject.keywordsMolecular Dynamics Simulationen_US
dc.description.acknowledgementThis work is funded by the Structural Metals and Alloys Programme (Grant reference No. A18b1B0061) of the Agency for Science, Technology and Research (A*STAR) of Singapore. A. Jarlov is grateful for the scholarship from the A*STAR Graduate Academy, Singapore. E. Korznikova acknowledges the financial support offered by the grant of the Russian Science Foundation (No. 21-12-00275).en_US
item.fulltextNo Fulltext-
Appears in Collections:MAE Journal Articles
NEWRI Journal Articles

Citations 50

Updated on Mar 28, 2023

Web of ScienceTM
Citations 50

Updated on Mar 28, 2023

Page view(s)

Updated on Mar 28, 2023

Google ScholarTM




Items in DR-NTU are protected by copyright, with all rights reserved, unless otherwise indicated.