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First-principle calculations of Hf2S1−xTexB (0≤x≤1) with a Cr2AlC-type MAX-phase crystal structure
Southwest Jiaotong Univ, Peoples R China.
Southwest Jiaotong Univ, Peoples R China.
Southwest Jiaotong Univ, Peoples R China.
Southwest Jiaotong Univ, Peoples R China.
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2025 (English)In: Journal of The American Ceramic Society, ISSN 0002-7820, E-ISSN 1551-2916, Vol. 108, no 4, article id e20299Article in journal (Refereed) Published
Abstract [en]

The widely recognized MAX-phase materials consist of an early transition metal (M), an A-group element, and carbon or nitrogen (X) in a hexagonal layered crystal structure. Recently, materials known as MAB phase materials have been developed by substituting boron (B) for the carbon or nitrogen. We have studied an MAB phase alloy system, Hf2(S,Te)B${\rm Hf}_{2}{\rm (S,Te)B}$, by mixing the elements on the A site in the prototypical Cr2AlC-type${\rm Cr}_{2}{\rm AlC\text{-}type}$ MAX-phase crystal structure instead of the more common M site. We have considered thermodynamic, mechanical and electronic properties of the resulting Hf2S1-xTexB${\rm Hf}_{2}{\rm S}_{1-x}{\rm Te}_{x}{\rm B}$ alloy system in the entire composition range, 0 <= x <= 1$0 \le x \le 1$. With increasing Te content, the modulus of elasticity and hardness show a decreasing trend, while the material retains its electrical conductivity. Further analysis of the optical properties shows that the studied solid solutions are good candidates for effective absorbing materials in the UV region. Our study indicates that strategic alloying within the A site of MAB phases can selectively tailor certain material properties while preserving their favorable electrical and mechanical performance.

Place, publisher, year, edition, pages
WILEY , 2025. Vol. 108, no 4, article id e20299
Keywords [en]
bulk modulus; calculation; ceramic
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-210733DOI: 10.1111/jace.20299ISI: 001374634000001Scopus ID: 2-s2.0-85211780265OAI: oai:DiVA.org:liu-210733DiVA, id: diva2:1926216
Note

Funding Agencies|Southwest Jiaotong University research start-up Funds [2022YFH0089, 2019KY23]; Sichuan Science and Technology Program; Southwest Jiaotong University; Southwest Jiaotong University

Available from: 2025-01-10 Created: 2025-01-10 Last updated: 2025-10-07Bibliographically approved

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Ekholm, Marcus

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