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Atomic order, electronic structure and thermodynamic stability of nickel aluminate

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Abstract

The atomic order, electronic structure and thermodynamic stability of nickel aluminate, NiAl2O4, have been analyzed using periodic density functional theory and cluster expansion. NiAl2O4 forms a tetragonal structure with P4122 space group. At temperatures below 800 K, it is an inverse spinel, with Ni occupying the octahedral sites and Al occupying both the octahedral and the tetrahedral sites. Some Niocta + Altetra ⇌ Nitetra + Alocta exchange occurs above 800 K, but the structure remains largely inverse at high temperatures, with about 95% Niocta at 1500 K. Various functionals, with and without van der Waals corrections, were used to predict the experimental formation energy, lattice parameters and electronic structure. In all cases, the NiAl2O4 is found to be ferromagnetic and a semiconductor with an indirect band gap along the ΓM symmetry points. NiAl2O4 is found to be thermodynamically stable at operating conditions of 900–1000 K and 1 atm relative to its competing oxide phases, NiO and Al2O3.

Graphical abstract: Atomic order, electronic structure and thermodynamic stability of nickel aluminate

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Publication details

The article was received on 04 Aug 2019, accepted on 27 Sep 2019 and first published on 28 Sep 2019


Article type: Paper
DOI: 10.1039/C9CP04325J
Phys. Chem. Chem. Phys., 2019, Advance Article

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    Atomic order, electronic structure and thermodynamic stability of nickel aluminate

    I. Elias, A. Soon, J. Huang, B. S. Haynes and A. Montoya, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C9CP04325J

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