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Valence electron concentration as key parameter to control the fracture resistance of refractory high-entropy carbides
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-1379-6656
Univ Calif San Diego, CA 92093 USA.
Univ Calif San Diego, CA 92093 USA.
2023 (English)In: Science Advances, E-ISSN 2375-2548, Vol. 9, no 37, article id eadi2960Article in journal (Refereed) Published
Abstract [en]

Although high-entropy carbides (HECs) have hardness often superior to that of parent compounds, their brittleness-a problem shared with most ceramics-has severely limited their reliability. Refractory HECs in particular are attracting considerable interest due to their unique combination of mechanical and physical properties, tunable over a vast compositional space. Here, combining statistics of crack formation in bulk specimens subject to mild, moderate, and severe nanoindentation loading with ab initio molecular dynamics simulations of alloys under tension, we show that the resistance to fracture of cubic-B1 HECs correlates with their valence electron concentration (VEC). Electronic structure analyses show that VEC greater than or similar to 9.4 electrons per formula unit enhances alloy fracture resistance due to a facile rehybridization of electronic metallic states, which activates transformation plasticity at the yield point. Our work demonstrates a reliable strategy for computationally guided and rule based (i.e., VEC) engineering of deformation mechanisms in high entropy, solid solution, and doped ceramics.

Place, publisher, year, edition, pages
AMER ASSOC ADVANCEMENT SCIENCE , 2023. Vol. 9, no 37, article id eadi2960
National Category
Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:liu:diva-199137DOI: 10.1126/sciadv.adi2960ISI: 001081844700002PubMedID: 37703369OAI: oai:DiVA.org:liu-199137DiVA, id: diva2:1811706
Note

Funding Agencies|Swedish Research Council(VR); Competence Center Functional Nanoscale Materials(FunMat-II) [VR-2021-04426]; Olle Engkvist Foundation; Department of Nano Engineerings Materials Research Center (NEMRC); UC San Diego; National Defense Science and Engineering Graduate (NDSEG)Fellowship Program; ARCS Foundation; San Diego Chapter; Oerlikon Group; [2022-03071]

Available from: 2023-11-14 Created: 2023-11-14 Last updated: 2023-11-14

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