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First-principles demonstration of band filling-induced significant improvement in thermodynamic stability and mechanical properties of Sc1-xTaXB2 solid solutions
Chulalongkorn Univ, Thailand.
Chulalongkorn Univ, Thailand; Chulalongkorn Univ, Thailand.
Chulalongkorn Univ, Thailand.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
2023 (English)In: Scientific Reports, E-ISSN 2045-2322, Vol. 13, no 1Article in journal (Refereed) Published
Abstract [en]

Mixtures of different metal diborides in the form of solid solutions are promising materials for hard-coating applications. Herein, we study the mixing thermodynamics and the mechanical properties of AlB2-structured Sc1-xTaXB2 solid solutions using the first-principles method, based on the density functional theory, and the cluster-expansion formalism. Our thermodynamic investigation reveals that the two diborides readily mix with one another to form a continuous series of stable solid solutions in the pseudo-binary TaB2 -ScB2 system even at absolute zero. Interestingly, the elastic moduli as well as the hardness of the solid solutions show significant positive deviations from the linear Vegards rule evaluated between those of ScB2 and TaB2. In case of Sc1-xTaXB2, the degrees of deviation from such linear trends can be as large as 25, 20, and 40% for the shear modulus, the Youngs modulus, and the hardness, respectively. The improvement in the stability as well as the mechanical properties of Sc1-xTaXB2 solid solutions relative to their constituent compounds is found to be related to the effect of electronic band filling, induced upon mixing TaB2 with ScB2. These findings not only demonstrate the prominent role of band filling in enhancing the stability and the mechanical properties of Sc1-xTaXB2, but also it can potentially open up a possibility for designing stable/metastable metal diboride-based solid solutions with superior and widely tunable mechanical properties for hard-coating applications.

Place, publisher, year, edition, pages
NATURE PORTFOLIO , 2023. Vol. 13, no 1
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-196759DOI: 10.1038/s41598-023-37642-8ISI: 001022873100019PubMedID: 37380870OAI: oai:DiVA.org:liu-196759DiVA, id: diva2:1790383
Note

Funding Agencies|Second Century Fund; Chulalongkorn University; Thailand Science Research and Innovation Fund Chulalongkorn University [IND66230003]; Ratchadaphiseksomphot Fund, Chulalongkorn University [DNS 66_002_23_001_3]; Asahi Glass Foundation; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkouml;ping University [2009 00971]; Swedish Foundation for Strategic Research through the Future Research Leaders 6 program [FFL 15-0290]; Swedish Research Council (VR) [2019-05403]; Knut and Alice Wallenberg Foundation, Sweden (Wallenberg Scholar Grant) [KAW-2018.0194]; National Research Council of Thailand (NRCT) [NRCT5-RSA63001-04]; Swedish Research Council [2018-05973]

Available from: 2023-08-22 Created: 2023-08-22 Last updated: 2023-08-22

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