Atomistic Simulations of the Defect Chemistry and Self-Diffusion of Li-ion in LiAlO 2

N. Kuganathan, J. Dark, E.N. Sgourou, Y. Panayiotatos and A. Chroneos
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N. Kuganathan: Department of Materials, Imperial College London, London SW7 2AZ, UK
J. Dark: Faculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV1 5FB, UK
E.N. Sgourou: Solid State Physics Section, University of Athens, Panepistimiopolis Zografos, 157 84 Athens, Greece
Y. Panayiotatos: Department of Mechanical Engineering, University of West Attica, 12210 Athens, Greece
A. Chroneos: Department of Materials, Imperial College London, London SW7 2AZ, UK

Energies, 2019, vol. 12, issue 15, 1-10

Abstract: Lithium aluminate, LiAlO 2 , is a material that is presently being considered as a tritium breeder material in fusion reactors and coating material in Li-conducting electrodes. Here, we employ atomistic simulation techniques to show that the lowest energy intrinsic defect process is the cation anti-site defect (1.10 eV per defect). This was followed closely by the lithium Frenkel defect (1.44 eV per defect), which ensures a high lithium content in the material and inclination for lithium diffusion from formation of vacancies. Li self-diffusion is three dimensional and exhibits a curved pathway with a migration barrier of 0.53 eV. We considered a variety of dopants with charges +1 (Na, K and Rb), +2 (Mg, Ca, Sr and Ba), +3 (Ga, Fe, Co, Ni, Mn, Sc, Y and La) and +4 (Si, Ge, Ti, Zr and Ce) on the Al site. Dopants Mg 2+ and Ge 4+ can facilitate the formation of Li interstitials and Li vacancies, respectively. Trivalent dopants Fe 3+ , Ni 3+ and Mn 3+ prefer to occupy the Al site with exoergic solution energies meaning that they are candidate dopants for the synthesis of Li (Al, M) O 2 (M = Fe, Ni and Mn) compounds.

Keywords: LiAlO 2; defects; Li diffusion; dopants; atomistic simulation (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2019
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