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Theoretical Predict...
Theoretical Prediction and Synthesis of a Family of Atomic Laminate Metal Borides with In-Plane Chemical Ordering
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- Dahlqvist, Martin (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten
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- Tao, Quanzheng (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten
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- Zhou, Jie (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten
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- Palisaitis, Justinas (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten
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- Persson, Per O A (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten
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- Rosén, Johanna (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten
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(creator_code:org_t)
- 2020-10-13
- 2020
- Engelska.
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Ingår i: Journal of the American Chemical Society. - : AMER CHEMICAL SOC. - 0002-7863 .- 1520-5126. ; 142:43, s. 18583-18591
- Relaterad länk:
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https://liu.diva-por... (primary) (Raw object)
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https://pubs.acs.org...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- All atomically laminated MAB phases (M = transition metal, A = A-group element, and B = boron) exhibit orthorhombic or tetragonal symmetry, with the only exception being hexagonal Ti2InB2. Inspired by the recent discovery of chemically ordered hexagonal carbides, i-MAX phases, we perform an extensive first-principles study to explore chemical ordering upon metal alloying of M2AlB2 (M from groups 3 to 9) in orthorhombic and hexagonal symmetry. Fifteen stable novel phases with in-plane chemical ordering are identified, coined i-MAB, along with 16 disordered stable alloys. The predictions are verified through the powder synthesis of Mo4/3Y2/3 AlB2 and Mo4/3Sc2/3AlB2 of space group R (3) over barm (no. 166), displaying the characteristic in-plane chemical order of Mo and Y/Sc and Kagome ordering of the Al atoms, as evident from X-ray diffraction and electron microscopy. The discovery of i-MAB phases expands the elemental space of these borides with M = Sc, Y, Zr, Hf, and Nb, realizing an increased property tuning potential of these phases as well as their suggested potential twodimensional derivatives.
Ämnesord
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
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