Defects, Diffusion, and Dopants in Li2Ti6O13: Atomistic Simulation Study

Kuganathan, Navaratnarajah; Ganeshalingam, Sashikesh; Chroneos, Alexander

doi:10.3390/ma12182851

Cited by 16 publications

(8 citation statements)

References 66 publications

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“…The difference in energy between the saddle point position and the system in its initial state was calculated and reported as the activation energy. The current methodology to calculate migration pathways has been discussed in detail in previous studies and applied to a number of ionic oxide materials [53][54][55][56] .…”

Section: Methodsmentioning

confidence: 99%

Self-diffusion in garnet-type Li7La3Zr2O12 solid electrolytes

Kuganathan

Rushton

Grimes

et al. 2021

Sci Rep

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Tetragonal garnet-type Li7La3Zr2O12 is an important candidate solid electrolyte for all-solid-state lithium ion batteries because of its high ionic conductivity and large electrochemical potential window. Here we employ atomistic simulation methods to show that the most favourable disorder process in Li7La3Zr2O12 involves loss of Li2O resulting in lithium and oxygen vacancies, which promote vacancy mediated self-diffusion. The activation energy for lithium migration (0.45 eV) is much lower than that for oxygen (1.65 eV). Furthermore, the oxygen migration activation energy reveals that the oxygen diffusion in this material can be facilitated at higher temperatures once oxygen vacancies form.

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Section: Methodsmentioning

confidence: 99%

Self-diffusion in garnet-type Li7La3Zr2O12 solid electrolytes

Kuganathan

Rushton

Grimes

et al. 2021

Sci Rep

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“…The Mott-Littleton method [33] was used to model point defects. The methodology to calculate migration ion pathway together with activation energy has been well explained in the previous simulation work [34]. The current methodology treats ions as a spherical shape with full charge at the dilute limit.…”

Section: Methodsmentioning

confidence: 99%

Defects, diffusion and dopants in the ceramic mineral “Lime- Feldspar”

Suthaharan

Iyngaran

Kuganathan

et al. 2021

Journal of Asian Ceramic Societies

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Calcium aluminosilicate, CaAl 2 Si 2 O 8 , is a promising ceramic material that has found applications in several areas, such as glass production and petrology. Atomistic scale simulation techniques are used to study the intrinsic defects, Ca-ion migration paths and doping behavior in CaAl 2 Si 2 O 8 . The most favorable defect is the Al-Si anti-site in agreement with the experimental observation. The O-Frenkel is the second most favorable defect. The Ca-Frenkel is higher in energy only by 0.62 eV than the O-Frenkel. Long-range Ca-ion migration is observed in the ac plane with the activation energy of 2.84 eV suggesting that Ca-ion diffusion in this material is slow. The prominent isovalent dopant on the Ca site is the Sr, which was experimentally substituted on the Ca site to prevent phase transformation. The formation of Ca interstitials and oxygen vacancies is favored by Fe 3+ doping on the Si site. The favorable tetravalent dopant on the Si site and the Al site to form Ca vacancies is the Ge.

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“…The activation energy of the diffusing ion was calculated by taking the energy difference between the initial configuration and the saddle point configuration. This methodology has been discussed in previous theoretical studies [24,25].…”

Section: Methodsmentioning

confidence: 99%

Defects, Diffusion and Dopants in Sillimanite

et al. 2020

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Aluminum silicate based mineral “Sillimanite” (Al2SiO5) is important in the industrial preparation of aluminum-silicon alloys and cement. In the present study classical pair potential simulations are used to examine the intrinsic defect processes, diffusion pathways of Al3+ and O2− ions together with their activation energies and promising dopants on the Al and Si sites in Al2SiO5. The cation anti-site (Al-Si) defect cluster is calculated to be the most favorable defect, highlighting the cation disorder in this material, in agreement with the experiment. The cation disorder is important as this defect can change the mechanical and chemical properties of Al2SiO5. The Al3+ ions and O2− ions migrate in the c direction with corresponding activation energies of 2.26 eV and 2.75 eV inferring slow ion diffusion. The prominent isovalent dopants on the Al and Si sites are found to be the Ga and Ge, respectively, suggesting that they can be used to prevent phase transformation and tune the properties of sillimanite.

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Defects, Diffusion, and Dopants in Li2Ti6O13: Atomistic Simulation Study

Cited by 16 publications

References 66 publications

Self-diffusion in garnet-type Li7La3Zr2O12 solid electrolytes

Self-diffusion in garnet-type Li7La3Zr2O12 solid electrolytes

Defects, diffusion and dopants in the ceramic mineral “Lime- Feldspar”

Defects, Diffusion and Dopants in Sillimanite

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