First-principles prediction of high oxygen-ion conductivity in trilanthanide gallates Ln<sub>3</sub>GaO<sub>6</sub>

Lee, Joohwi; Ohba, Nobuko; Asahi, Ryoji

doi:10.1080/14686996.2019.1578183

Cited by 9 publications

(12 citation statements)

References 67 publications

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“…But still, a lot of studies are being conducted for the discovery of new families of oxide-ion conductors that may have sufficient ionic conductivity in intermediate- or lower-temperature range (300–700 °C). A recent report using first-principles calculations predicted that the Ln 3 GaO 6 (Ln = La, Nd, Gd, Tb, Ho, Dy, Er, or Lu) system might be a good oxide-ion-conducting system . However, earlier, a few experimental studies on some derivatives of these species have also been carried out by researchers.…”

Section: Introductionmentioning

confidence: 99%

“…A recent report using first-principles calculations predicted that the Ln 3 GaO 6 (Ln = La, Nd, Gd, Tb, Ho, Dy, Er, or Lu) system might be a good oxide-ion-conducting system. 44 However, earlier, a few experimental studies on some derivatives of these species have also been carried out by researchers. Purohit et al had reported the Nd 3 GaO 6 -based system as a new family of oxideion conductor.…”

Section: ■ Introductionmentioning

confidence: 99%

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Signature of Oxide-Ion Conduction in Alkaline-Earth-Metal-Doped Y₃GaO₆

et al. 2020

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We have studied alkaline-earth-metal-doped Y 3 GaO 6 as a new family of oxide-ion conductor. Solid solutions of Y 3 GaO 6 and 2% −Ca 2+ -, −Sr 2+ -, and −Ba 2+ -doped Y 3 GaO 6 , i.e., Y (3−0.06) M 0.06 GaO 6−δ (M = Ca 2+ , Sr 2+ , and Ba 2+ ), were prepared via a conventional solid-state reaction route. X-ray Rietveld refined diffractograms of all the compositions showed the formation of an orthorhombic structure having the Cmc2 1 space group. Scanning electron microscopy (SEM) images revealed that the substitution of alkaline-earth metal ions promotes grain growth. Aliovalent doping of Ca 2+ , Sr 2+ , and Ba 2+ enhanced the conductivity by increasing the oxygen vacancy concentration. However, among all of the studied dopants, 2% Ca 2+ -doped Y 3 GaO 6 was found to be more effective in increasing the ionic conductivity as ionic radii mismatch is minimum for Y 3+ /Ca 2+ . The total conductivity of 2% Ca-doped Y 3 GaO 6 composition calculated using the complex impedance plot was found to be ∼0.14 × 10 −3 S cm −1 at 700 °C, which is comparable to many other reported solid electrolytes at the same temperature, making it a potential candidate for future electrolyte material for solid oxide fuel cells (SOFCs). Total electrical conductivity measurement as a function of oxygen partial pressure suggests dominating oxide-ion conduction in a wide range of oxygen partial pressure (ca. 10 −20 −10 −4 atm). The oxygen-ion transport is attributed to the presence of oxygen vacancies that arise from doping and conducting oxide-ion layers of one, two-, or three-dimensional channels within the crystal structure. The oxide-ion migration pathways were analyzed by the bond valence site energy (BVSE)-based approach. Photoluminescence analysis, dilatometry, Fourier transform infrared (FTIR) spectroscopy, and scanning electron microscopy studies were also performed to verify the experimental findings.

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Section: Introductionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Signature of Oxide-Ion Conduction in Alkaline-Earth-Metal-Doped Y₃GaO₆

et al. 2020

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“…E a was determined from the slope of the ln(D Li ) vs 1/T or ln(T•σ Li ) vs 1000/T plots. σ Li (T) at the dilute level can be calculated using the D Li (T) values and the Nernst− Einstein equation as follows (eq 4): 29,30…”

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confidence: 99%

Theoretical and Experimental Studies of KLi₆TaO₆ as a Li-Ion Solid Electrolyte

et al. 2021

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We study a hexagonal oxide KLi 6 TaO 6 (KLTO), proposed as a Li-ion solid electrolyte, by using a recently developed screening method. First-principles calculations predict that KLTO presents a good Li-ion conductivity (σ Li ) and a low activation energy (E a ). Li migration is enhanced by the presence of excess Li ions in the interstitial region via a kick-out mechanism. Our experimental results demonstrate that Sn-doped KLTO presents a conductivity of 1 × 10 −5 S cm −1 , a σ Li of 6 × 10 −6 S cm −1 , and a relatively low E a of 36 kJ mol −1 , which confirm the validity of the proposed screening method. Conversely, detailed analyses of the microstructure and X-ray diffraction patterns of KLTO samples indicate that a stable Li-excess condition is not achieved, therefore leaving potential improvement of the performance of KLTO as a Liion solid electrolyte by optimizing extrinsic doping and fabrication processes.

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“…SrTiO 3 has a lower oxygen vacancy migration energy of 0.5 eV (ref. 84 ) than the well-known LaGaO 3 (0.6 eV) 85 . Although, SrTiO 3 may have a higher conductivity, the oxygen ion transference number might not be optimum.…”

Section: Screening Of Stable Pure Perovskitesmentioning

confidence: 80%

Accelerated design and discovery of perovskites with high conductivity for energy applications through machine learning

Priya

Aluru

2021

npj Comput Mater

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We use machine learning tools for the design and discovery of ABO3-type perovskite oxides for various energy applications, using over 7000 data points from the literature. We demonstrate a robust learning framework for efficient and accurate prediction of total conductivity of perovskites and their classification based on the type of charge carrier at different conditions of temperature and environment. After evaluating a set of >100 features, we identify average ionic radius, minimum electronegativity, minimum atomic mass, minimum formation energy of oxides for all B-site, and B-site dopant ions of the perovskite as the crucial and relevant predictors for determining conductivity and the type of charge carriers. The models are validated by predicting the conductivity of compounds absent in the training set. We screen 1793 undoped and 95,832 A-site and B-site doped perovskites to report the perovskites with high conductivities, which can be used for different energy applications, depending on the type of the charge carriers.

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First-principles prediction of high oxygen-ion conductivity in trilanthanide gallates Ln₃GaO₆

Cited by 9 publications

References 67 publications

Signature of Oxide-Ion Conduction in Alkaline-Earth-Metal-Doped Y₃GaO₆

Signature of Oxide-Ion Conduction in Alkaline-Earth-Metal-Doped Y₃GaO₆

Theoretical and Experimental Studies of KLi₆TaO₆ as a Li-Ion Solid Electrolyte

Accelerated design and discovery of perovskites with high conductivity for energy applications through machine learning

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First-principles prediction of high oxygen-ion conductivity in trilanthanide gallates Ln3GaO6

Cited by 9 publications

References 67 publications

Signature of Oxide-Ion Conduction in Alkaline-Earth-Metal-Doped Y3GaO6

Signature of Oxide-Ion Conduction in Alkaline-Earth-Metal-Doped Y3GaO6

Theoretical and Experimental Studies of KLi6TaO6 as a Li-Ion Solid Electrolyte

Accelerated design and discovery of perovskites with high conductivity for energy applications through machine learning

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First-principles prediction of high oxygen-ion conductivity in trilanthanide gallates Ln₃GaO₆

Signature of Oxide-Ion Conduction in Alkaline-Earth-Metal-Doped Y₃GaO₆

Signature of Oxide-Ion Conduction in Alkaline-Earth-Metal-Doped Y₃GaO₆

Theoretical and Experimental Studies of KLi₆TaO₆ as a Li-Ion Solid Electrolyte