First-principles study of the structural, electronic, dynamical, and thermodynamic properties of Li5AlO4

Guan, Qiushi; Chen, Xiaojun; Gao, Tao; Xiao, Chengjian; Zhao, Linjie; He, Jiang; Long, Xinggui

doi:10.1016/j.jnucmat.2015.05.015

Cited by 11 publications

(2 citation statements)

References 31 publications

(18 reference statements)

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“…Among all these lithium-based materials, lithium aluminate (Li 5 AlO 4 ) has attracted increasing attention in different research fields for its high lithium density [19,20,24] . Li 5 AlO 4 ceramic presents two different crystal polymorphs α-Li 5 AlO 4 and β-Li 5 AlO 4 , where both polymorphs have orthorhombic crystal structures.…”

Section: Introductionmentioning

confidence: 99%

Thermokinetic and conductivity analyzes of the high CO2 chemisorption on Li5AlO4 and alkaline carbonate impregnated Li5AlO4 samples: Effects produced by the use of CO2 partial pressures and oxygen addition

Sánchez-Camacho

Gómez-García

Pfeiffer

2017

Journal of Energy Chemistry

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Section: Introductionmentioning

confidence: 99%

Thermokinetic and conductivity analyzes of the high CO2 chemisorption on Li5AlO4 and alkaline carbonate impregnated Li5AlO4 samples: Effects produced by the use of CO2 partial pressures and oxygen addition

Sánchez-Camacho

Gómez-García

Pfeiffer

2017

Journal of Energy Chemistry

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“…At the same time, the actual calculation of the indirect band gap is 4.21 eV. Based on ref , the band gap values computed using DFT are usually smaller than the experimental measurements. Therefore, the width of the band gap of the synthetic Li 4 TiO 4 ceramic powder was determined experimentally using ultraviolet diffuse reflection spectroscopy.…”

Section: Resultsmentioning

confidence: 99%

Characterization of a Li₄TiO₄ Tritium Breeder by First-Principles Calculation and an Experimental Approach

Yan

Chen

et al. 2021

ACS Appl. Energy Mater.

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A tetralithium titanium (Li 4 TiO 4 ) compound is a tritium breeder material that deserves serious consideration for the fusion reactor blanket concept because of its high lithium density. In the current research, an experimental investigation was conducted for the first time to verify the calculated simulation results. First, the lattice parameters, energy band structures, and thermodynamic properties of Li 4 TiO 4 are investigated by means of first-principles density functional theory. Then, the Li 4 TiO 4 powder was synthesized via a solid-state reaction. Subsequently, the samples were systematically characterized using various measurement techniques. The products of the ultraviolet diffuse reflection spectrum, Raman spectroscopy, and laser thermal conductivity are consistent with the theoretical calculations.

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The Influence of Annealing on the Compositional and Crystallographic Properties of Sputtered Li–Al–O Thin Films

Lourens,

Rogalla,

Suhr

et al. 2024

Adv Eng Mater

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Li–Al–O materials are interesting for several applications. Herein, a Li–Al–O thin‐film materials library, deposited by inert magnetron sputtering and postdeposition annealing in O2 atmosphere, is used to study the effects of different annealing temperatures (300–850 °C) and durations (1 min to 7 h) on crystallinity and composition of the films. X‐ray photoelectron spectroscopy depth profiling reveals inhomogeneous compositional depth profiles of conventionally annealed films (300–650 °C, 3–7 h) with increased Li contents toward the film surface and increased Al contents toward the film–substrate interface, as confirmed by a combination of Rutherford backscattering spectrometry and deuteron‐induced nuclear reaction analysis. The minimum temperature for the formation of crystalline LiAlO2 in the otherwise amorphous films is 550 °C. The undesired inhomogeneous depth profiles are transformed into homogeneous ones by rapid thermal annealing (750–850 °C, 1–10 min), while simultaneously causing the formation of crystalline LiAlO2. Therefore, rapid thermal annealing is shown to be more suitable than conventional annealing for the thermal processing of Li–Al–O thin films. Moreover, this conclusion is expected to have broader relevance beyond Li–Al–O materials, as it is likely to apply to other Li metal oxides, of which there are many technologically relevant ones.

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First-principles study of the structural, electronic, dynamical, and thermodynamic properties of Li5AlO4

Cited by 11 publications

References 31 publications

Thermokinetic and conductivity analyzes of the high CO2 chemisorption on Li5AlO4 and alkaline carbonate impregnated Li5AlO4 samples: Effects produced by the use of CO2 partial pressures and oxygen addition

Thermokinetic and conductivity analyzes of the high CO2 chemisorption on Li5AlO4 and alkaline carbonate impregnated Li5AlO4 samples: Effects produced by the use of CO2 partial pressures and oxygen addition

Characterization of a Li₄TiO₄ Tritium Breeder by First-Principles Calculation and an Experimental Approach

The Influence of Annealing on the Compositional and Crystallographic Properties of Sputtered Li–Al–O Thin Films

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First-principles study of the structural, electronic, dynamical, and thermodynamic properties of Li5AlO4

Cited by 11 publications

References 31 publications

Thermokinetic and conductivity analyzes of the high CO2 chemisorption on Li5AlO4 and alkaline carbonate impregnated Li5AlO4 samples: Effects produced by the use of CO2 partial pressures and oxygen addition

Thermokinetic and conductivity analyzes of the high CO2 chemisorption on Li5AlO4 and alkaline carbonate impregnated Li5AlO4 samples: Effects produced by the use of CO2 partial pressures and oxygen addition

Characterization of a Li4TiO4 Tritium Breeder by First-Principles Calculation and an Experimental Approach

The Influence of Annealing on the Compositional and Crystallographic Properties of Sputtered Li–Al–O Thin Films

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Characterization of a Li₄TiO₄ Tritium Breeder by First-Principles Calculation and an Experimental Approach