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Issue 47, 2019
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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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Article information


Submitted
04 Aug 2019
Accepted
27 Sep 2019
First published
28 Sep 2019

Phys. Chem. Chem. Phys., 2019,21, 25952-25961
Article type
Paper

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, 21, 25952
DOI: 10.1039/C9CP04325J

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