Synthesis, characterization and first principle modelling of the MAB phase solid solutions: (Mn1-xCrx)2AlB2 and (Mn1-xCrx)3AlB4

The MAB phases are a family of layered ternary transition metal borides, with atomically laminated crystal structures comprised of transition metal boride (M-B) layers interleaved by single, or double, Al (A) layers. Herein, density functional theory is implemented to evaluate the thermodynamic stab...

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Bibliographic Details
Published in:Materials research letters 2021-02, Vol.9 (2), p.112-118
Main Authors: Hanner, Luke A, Badr, Hussein O, Dahlqvist, Martin, Kota, Sankalp, Raczkowski, David, Rosen, Johanna, Barsoum, Michel W
Format: Article
Language:English
Subjects:
Aluminum
Borides
cr2alb2
cr3alb4
Crystal structure
Crystals
Density functional theory
First principles
Laminates
mn2alb2
Solid solutions
Stability analysis
transition metal borides
Transition metals
Unit cell
X ray powder diffraction
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Summary:The MAB phases are a family of layered ternary transition metal borides, with atomically laminated crystal structures comprised of transition metal boride (M-B) layers interleaved by single, or double, Al (A) layers. Herein, density functional theory is implemented to evaluate the thermodynamic stability of disordered (Mn1-xCrx)2AlB2, and disordered and ordered (Mn1-xCrx)3AlB4 quaternaries. The (Mn1-xCrx)2AlB2 solid solutions were synthesized over the entire range of substitution. A (Mn1-xCrx)3AlB4 solid solution was produced, on the base of Cr3AlB4, to form (Mn0.33Cr0.66)3AlB4. Powder X-ray diffraction shows lattice parameter shifts and unit cell expansions indicative of successful solid solution formations.
ISSN:2166-3831
DOI:10.1080/21663831.2020.1845834