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Computationally Driven Discovery of Quaternary Tantalum-Based MAB-Phases: Ta4M & DPRIME;SiB2 (M & DPRIME; = V, Cr, or Mo): Synthesis, Characterization, and Elastic Properties
Linköping University, Department of Physics, Chemistry and Biology, Materials design. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0003-0358-2379
Linköping University, Department of Physics, Chemistry and Biology, Materials design. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-7502-1215
Linköping University, Department of Physics, Chemistry and Biology, Materials design. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Materials design. Linköping University, Faculty of Science & Engineering.
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2023 (English)In: Crystal Growth & Design, ISSN 1528-7483, E-ISSN 1528-7505, Vol. 23, no 6, p. 4442-4447Article in journal (Refereed) Published
Abstract [en]

Out-of-plane chemically ordered transitionmetal boride(o-MAB) phases, Ta4M & DPRIME;SiB2 (M & DPRIME; = V, Cr), and a structurally equivalent disordered solidsolution MAB phase, Ta4MoSiB2, are synthesized.DFT calculations are used to examine the dynamic stability, elasticproperties, and electronic density states of the MAB phases. We report on the synthesis of computationally predictedout-of-planechemically ordered transition metal borides labeled o-MAB phases, Ta4M & DPRIME;SiB2 (M & DPRIME; =V, Cr), and a structurally equivalent disordered solid solution MABphase Ta4MoSiB2. The boride phases were preparedusing solid-state reaction sintering of the constituting elements.High-resolution scanning transmission electron microscopy along withRietveld refinement of the powder-X-ray diffraction patterns revealedthat the synthesized o-MAB phases Ta4CrSiB2 (98 wt % purity) and Ta4VSiB2 (81 wt% purity) possess chemical ordering with Ta preferentially residingin the 16l position and Cr and V in the 4c position, whereas Ta4MoSiB2 (46wt % purity) was concluded to form a disordered solid solution. Densityfunctional theory (DFT) calculations were used to investigate thedynamic stability, elastic properties, and electronic density statesfor the MAB phases, confirming the stability and suggesting the boridesbased on Cr and Mo to be stiffer than those based on V and Nb.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2023. Vol. 23, no 6, p. 4442-4447
National Category
Inorganic Chemistry
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URN: urn:nbn:se:liu:diva-196891DOI: 10.1021/acs.cgd.3c00197ISI: 001011841100001OAI: oai:DiVA.org:liu-196891DiVA, id: diva2:1791594
Note

Funding Agencies|Knut and Alice Wallenberg (KAW) Foundation for Fellowship/Scholar Grants; Goran Gustafsson foundation; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]; Swedish Research Council [RIF21-0026]; Swedish National Infrastructure in Advanced Electron Microscopy [2018-05973, 2021-00171]; Swedish National Infrastructure for Computing (SNIC); Swedish Research Council [2018-05973] Funding Source: Swedish Research Council

Available from: 2023-08-25 Created: 2023-08-25 Last updated: 2024-01-17

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