Diffusion in energy materials: Governing dynamics from atomistic modelling

Parfitt, David; Kordatos, Apostolos; Filippatos, Petros-Panagis; Chroneos, Alexander

doi:10.1063/1.5001276

Cited by 24 publications

(18 citation statements)

References 225 publications

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“…Electrochemical measurements also face difficulty in estimating D Li due to the absence of information on the real surface area of materials in a liquid electrolyte [3,4]. It should be noted that ion diffusion plays a significant role not only in battery materials but also in other energy materials [5,6].…”

Section: Introductionmentioning

confidence: 99%

Lithium diffusion in LiMnPO4 detected with μ±SR

Sugiyama

Forslund

Nocerino

et al. 2020

Phys. Rev. Research

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Positive-and negative-muon spin rotation and relaxation (μ ± SR) was first used to investigate fluctuations of nuclear magnetic fields in an olivine-type battery material, LiMnPO 4 , in order to clarify the diffusive species, namely, to distinguish between a μ + hopping among interstitial sites and Li + ions diffusing in the LiMnPO 4 lattice. Muon diffusion can only occur in μ + SR, because the implanted μ − forms a stable muonic atom at the lattice site, and therefore any change in linewidth measured with μ − SR must be due to Li + diffusion. Since the two measurements exhibit a similar increase in the field fluctuation rate with temperature above 100 K, it is confirmed that Li + ions are in fact diffusing. The diffusion coefficient of Li + at 300 K and its activation energy were estimated to be 1.4(3) × 10 −10 cm 2 /s and 0.19(3) eV, respectively. Such combined μ ± SR measurements are thus shown to be a suitable tool for detecting ion diffusion in solid-state energy materials.

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Section: Introductionmentioning

confidence: 99%

Lithium diffusion in LiMnPO4 detected with μ±SR

Sugiyama

Forslund

Nocerino

et al. 2020

Phys. Rev. Research

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“…To further examine the electronic structure and the defect processes of Li 2 CuO 2 , atomistic simulations are required. These can identify the defect engineering processes which are able to lead to the improvement of the material properties and accelerate progress 22–25 .…”

Section: Introductionmentioning

confidence: 99%

Defects and lithium migration in Li2CuO2

Kordatos

Kuganathan

Kelaidis

et al. 2018

Sci Rep

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Li2CuO2 is an important candidate material as a cathode in lithium ion batteries. Atomistic simulation methods are used to investigate the defect processes, electronic structure and lithium migration mechanisms in Li2CuO2. Here we show that the lithium energy of migration via the vacancy mechanism is very low, at 0.11 eV. The high lithium Frenkel energy (1.88 eV/defect) prompted the consideration of defect engineering strategies in order to increase the concentration of lithium vacancies that act as vehicles for the vacancy mediated lithium self-diffusion in Li2CuO2. It is shown that aluminium doping will significantly reduce the energy required to form a lithium vacancy from 1.88 eV to 0.97 eV for every aluminium introduced, however, it will also increase the migration energy barrier of lithium in the vicinity of the aluminium dopant to 0.22 eV. Still, the introduction of aluminium is favourable compared to the lithium Frenkel process. Other trivalent dopants considered herein require significantly higher solution energies, whereas their impact on the migration energy barrier was more pronounced. When considering the electronic structure of defective Li2CuO2, the presence of aluminium dopants results in the introduction of electronic states into the energy band gap. Therefore, doping with aluminium is an effective doping strategy to increase the concentration of lithium vacancies, with a minimal impact on the kinetics.

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“…It should be noted that research on the Ruddlesden-Popper series oxides continues to attract the interest of the research community and although self-diffusion is well characterised theoretically and experimentally, the focus is on proton diffusivity, doping and structural/electronic/magnetic properties [126][127][128][129][130][131][132][133][134][135].…”

Section: Ruddlesden-popper Layered Oxidesmentioning

confidence: 99%

Self-Diffusion in Perovskite and Perovskite Related Oxides: Insights from Modelling

et al. 2020

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Perovskite and perovskite related oxides are important materials with applications ranging from solid oxide fuel cells, electronics, batteries and high temperature superconductors. The investigation of physical properties at the atomic scale such as self-diffusion is important to further improve and/or miniaturize electronic or energy related devices. In the present review we examine the oxygen self-diffusion and defect processes in perovskite and perovskite related oxides. This contribution is not meant to be an exhaustive review of the literature but rather aims to highlight the important mechanisms and ways to tune self-diffusion in this important class of energy materials.

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Diffusion in energy materials: Governing dynamics from atomistic modelling

Cited by 24 publications

References 225 publications

Lithium diffusion in LiMnPO4 detected with μ±SR

Lithium diffusion in LiMnPO4 detected with μ±SR

Defects and lithium migration in Li2CuO2

Self-Diffusion in Perovskite and Perovskite Related Oxides: Insights from Modelling

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