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Ab initio aided design of novel quaternary, quinary and senary high-entropy borocarbides
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Research Center for Computational Design of Advanced Functional Materials, National Institute of Advanced Industrial Science and Technology (AIST), Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki, 305-8568, Japan; Center for Multidimensional Carbon Materials, Institute for Basic Science (IBS), Ulsan, 44919, South Korea.ORCID iD: 0000-0003-1542-6170
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0001-9920-1643
Research Center for Computational Design of Advanced Functional Materials, National Institute of Advanced Industrial Science and Technology (AIST), Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki, 305-8568, Japan.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0003-4888-6237
2022 (English)In: Journal of Materials Science, ISSN 0022-2461, E-ISSN 1573-4803, Vol. 57, no 1, p. 422-443Article in journal (Refereed) Published
Abstract [en]

High-entropy materials have attracted considerable interest due to their unique, improved properties and large configurational entropy. Out of these, high-entropy ceramics (HECs) are of particular interest since the independent solubility of cations and anions results in increased configurational entropy. However, most HEC research considers only a single element occupying the anion sublattice, which limits the maximum attainable configurational entropy. Here, we expand our previous work on high-entropy borocarbides where both boron and carbon occupy the anion sublattice. By applying an ab initio based screening procedure, we identify six elements Li, Ti, V, Zr, Nb and Hf suitable for forming high-entropy borocarbides. With these elements, we propose six novel HEC compositions, and by computing their entropy forming ability, we identify that three are likely to form single-phase during synthesis. Material properties and lattice distortions for all proposed compositions are studied using density functional theory calculations with special quasirandom structures. The directional lattice distortions, a concept we introduce in this work, show that lattice distortions have an elemental and directional preference for certain HEC compositions. We also show that the novel inclusion of Li improves the mechanical properties of the proposed HECs, the details of which are studied using the electron localization function.

Place, publisher, year, edition, pages
Springer, 2022. Vol. 57, no 1, p. 422-443
National Category
Other Materials Engineering
Research subject
Engineering Materials
Identifiers
URN: urn:nbn:se:ltu:diva-88881DOI: 10.1007/s10853-021-06600-yISI: 000737779800014Scopus ID: 2-s2.0-85122238899OAI: oai:DiVA.org:ltu-88881DiVA, id: diva2:1631331
Note

Validerad;2022;Nivå 2;2022-01-24 (johcin)

Available from: 2022-01-24 Created: 2022-01-24 Last updated: 2022-07-05Bibliographically approved

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Hedman, DanielFeltrin, Ana C.Akhtar, Farid

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