Abstract
Lithium zirconate is a candidate material in the design of electrochemical devices and tritium breeding blankets. Here we employ an atomistic simulation based on the classical pair-wise
potentials to examine the defect energetics, diffusion of Li-ions, and solution of dopants. The Li- Frenkel is the lowest defect energy process. The Li-Zr anti-site defect cluster energy is slightly higher
than the Li-Frenkel. The Li-ion diffuses along the c axis with an activation energy of 0.55 eV agreeing with experimental values. The most favorable isovalent dopants on the Li and Zr sites were Na and Ti respectively. The formation of additional Li in this material can be processed by doping of Ga on the Zr site. Incorporation of Li was studied using density functional theory simulation. Li incorporation is exoergic with respect to isolated gas phase Li. Furthermore, the semiconducting nature of LZO turns metallic upon Li incorporation.
potentials to examine the defect energetics, diffusion of Li-ions, and solution of dopants. The Li- Frenkel is the lowest defect energy process. The Li-Zr anti-site defect cluster energy is slightly higher
than the Li-Frenkel. The Li-ion diffuses along the c axis with an activation energy of 0.55 eV agreeing with experimental values. The most favorable isovalent dopants on the Li and Zr sites were Na and Ti respectively. The formation of additional Li in this material can be processed by doping of Ga on the Zr site. Incorporation of Li was studied using density functional theory simulation. Li incorporation is exoergic with respect to isolated gas phase Li. Furthermore, the semiconducting nature of LZO turns metallic upon Li incorporation.
Original language | English |
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Article number | 3963 |
Number of pages | 11 |
Journal | Energies |
Volume | 14 |
Issue number | 13 |
DOIs | |
Publication status | Published - 1 Jul 2021 |
Bibliographical note
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.Funder
European Union?s H2020 Programme under Grant Agreement no 824072?HARVESTOREFunding
Funders | Funder number |
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European Horizon 2020 | 824072–HARVESTORE |
European Horizon 2020 | 824072 |
Keywords
- Classical simulation
- DFT
- Defects
- Diffusion
- Dopants
- Li ZrO
ASJC Scopus subject areas
- Renewable Energy, Sustainability and the Environment
- Fuel Technology
- Energy Engineering and Power Technology
- Energy (miscellaneous)
- Control and Optimization
- Electrical and Electronic Engineering