An ab initio molecular dynamics study of ionic conductivity in hexagonal lithium lanthanum titanate oxide La 0.5 Li 0.5 TiO 3

Youmbi, Bertrand Sitamtze; Zékeng, S.; Domngang, S.; Calvayrac, F.; Bulou, A.

doi:10.1007/s11581-012-0662-7

Cited by 13 publications

(6 citation statements)

References 24 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The activation energy for Li transport of LLTO has been found to be thermally activated 17,21,38 and is non-Arrhenius over the whole temperature range 17,37 . However, local Arrhenius fits can be made to Figure 3, giving an activation energy of 0.14eV (600-1000K).…”

Section: Resultsmentioning

confidence: 99%

Genetics of superionic conductivity in lithium lanthanum titanates

Jay

Rushton

Chroneos

et al. 2015

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

The self-diffusion of ions is a fundamental mass transport process in solids and has a profound impact on the performance of electrochemical devices such as the solid oxide fuel cell, batteries and electrolysers. The perovskite system lithium lanthanum titanate, La2/3-xLi3xTiO3 (LLTO) has been the subject of much academic interest as it displays very high lattice conductivity for a solid state Li conductor; making it a material of great technological interest for deployment in safe durable mobile power applications. However, so far, a clear picture of the structural features that lead to efficient ion diffusion pathways in LLTO, has not been fully developed. In this work we show that a genetic algorithm in conjunction with molecular dynamics can be employed to elucidate diffusion mechanisms in systems such as LLTO. Based on our simulations we provide evidence that there is a three-dimensional percolated network of Li diffusion pathways. The present approach not only reproduces experimental ionic conductivity results but the method also promises straightforward investigation and optimisation of the properties relating to superionic conductivity in materials such as LLTO. Furthermore, this method could be used to provide insights into related materials with structural disorder.

show abstract

Section: Resultsmentioning

confidence: 99%

Genetics of superionic conductivity in lithium lanthanum titanates

Jay

Rushton

Chroneos

et al. 2015

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

“…91,154,155 Depending on the amount of lattice vacancies (□) and the synthesis method, four phases in LLTO, i.e., cubic, tetragonal, orthorhombic, and hexagonal, have been reported. The orthorhombic and hexagonal phases can only be observed at x < 0.06 155 and x = 0.167, 150,156 respectively. For 0.06 < x < 0.15, either cubic or tetragonal phase or both phases can be observed.…”

Section: Perovskite-type Electrolytesmentioning

confidence: 95%

Oxide Electrolytes for Lithium Batteries

et al. 2015

View full text Add to dashboard Cite

As the most promising candidate of the solid electrolyte materials for future lithium batteries, oxide electrolytes with highlithium-ion conductivity have experienced a rapid development in the past few decades. Existing oxide electrolytes are divided into two groups, i.e., crystalline group including NASICON, perovskite, garnet, and some newly developing structures, and amorphous/glass group including Li 2 O-MO x (M = Si, B, P, etc.) and LiPON-related materials. After a historical perspective on the general development of oxide electrolytes, we try to give a comprehensive review on the oxide electrolytes with high-lithium-ion conductivity, with special emphasis on the aspect of materials selection and design for applications as solid electrolytes in lithium batteries. Some successful examples and meaningful attempts on the incorporation of oxide electrolytes in lithium batteries are also presented. In the conclusion part, an outlook for the future direction of oxide electrolytes development is given.

show abstract

“…Depending on the number of lattice vacancies and synthesis methods, the LLZO perovskites appear with diverse structures, including cubic, hexagonal, tetragonal and orthorhombic distorted cells. The orthorhombic unit cell (space group of Cmmm ( Cm 2 m ) and Pmmm ) is basically observed in the Li‐poor LLTO ( x < 0.06), while the hexagonal unit cell with space group of R

\overset{3}{true}

c has been reported for Li‐rich Li 0.5 La 0.5 TiO 3− δ (0 ≤ δ ≤ 0.06) ( x = 0.167) . For 0.06 < x < 0.15, either the cubic (space group of Pm 3 m ) or the tetragonal phase (space group of P/4mmm ) or both may occur, depending upon processing conditions.…”

Section: Historical Context Of Inorganic Ssesmentioning

confidence: 99%

“…Both the LATP and LAGP exhibited relative stability in distilled water because they were attacked by H 2 O to produce secondary phases. [106,107] For 0.06 < x < 0.15, either the cubic (space group of Pm3m) or the tetragonal phase (space group of P/4mmm) or both may occur, depending upon processing conditions. The A sites are in 12-fold coordination while B sites are in sixfold coordination (BO 6 ) that share corners with each other.…”

Section: Garnet-type Ssesmentioning

confidence: 99%

Interfacial Incompatibility and Internal Stresses in All‐Solid‐State Lithium Ion Batteries

Liu

et al. 2019

Advanced Energy Materials

View full text Add to dashboard Cite

The continuous depletion of fossil fuels, the increase of oil prices, and the need to decrease CO 2 emissions have stimulated intensive research on developing alternative renewable and clean energy sources. [1] Among these alternative energy sources, rechargeable Li-ion batteries (LIBs) are one of the promising candidates. To date, the LIBs basically consisting of a positive electrode (cathode), an electrolyte, and a negative electrode (anode) have widespread applications, such as portable electronic devices, pure electric vehicles (PEVs), and hybrid electric vehicles (HEVs). [2] The state-of-the-art electrolytes are usually the lithium salts (LiPF 6 , LiBF 4 , and LiCF 3 SO 3 ) dissolved in organic solvents, i.e., ethylene carbonate, propylene carbonate, polyethylene oxide, and dimethyl carbonate, [3] which exhibit excellent wetting of the electrodes and produce a fast transfer of Li + ions upon charging and discharging. However, they suffer from flammability, poor electrochemical stability, limited temperature range of operation, and low power density. [4] There is an ever-increasing demand for batteries with a higher energy and power density, although current LIBs offer volumetric and gravimetric energy densities up to 770 Wh L −1 and 260 Wh kg −1 , respectively. [5] To improve the energy/power density of LIBs, one way is to adopt high-potential cathode materials such as LiNi 0.5 Mn 1.5 O 4 (LNMO). The high-voltage plateau of LNMO (≈4.7 V vs Li/Li + ) makes its energy density 20-30% higher than the energy density of commercial LiCoO 2 and LiFePO 4 . [6] However, successful commercialization of the LNMO is restricted in high-energy LIBs due to electrolyte decomposition and side reaction of the cathodes and liquid electrolytes when operating at high voltages. [7,8] The other way to improve the energy/power density is to replace the conventional graphite anode with Li metal. The Li metal, with a low anode potential (−3.04 V vs standard hydrogen electrode) and high specific capacity (3862 mAh g −1 for the Li anode versus 372 mAh g −1 for the graphite anode), [9][10][11] has been considered as the "Holy Grail" of battery technologies. When paired with sulfur and oxygen, the theoretical energy density of Li-S (≈2567 Wh kg −1 ) and Li-O 2 (≈3505 Wh kg −1 ) batteries is far higher than the theoretical energy density of conventional LIBs (≈387 Wh kg −1 ). [12][13][14][15] When Li metal approaches the liquid electrolytes, however, unstable Li/electrolyte interface Rechargeable Li-ion batteries (LIBs) are electrochemical storage device widely applied in electric vehicles, mobile electronic devices, etc. However, traditional LIBs containing liquid electrolytes suffer from flammability, poor electrochemical stability, and limited operational temperature range. Replacement of the liquid electrolytes with inorganic solid-state electrolytes (SSEs) would solve this problem. However, several critical issues, such as poor interfacial compatibility, low ionic conductivity at ambient temperatures, etc., need to be surmounted befor...

show abstract

An ab initio molecular dynamics study of ionic conductivity in hexagonal lithium lanthanum titanate oxide La 0.5 Li 0.5 TiO 3

Cited by 13 publications

References 24 publications

Genetics of superionic conductivity in lithium lanthanum titanates

Genetics of superionic conductivity in lithium lanthanum titanates

Oxide Electrolytes for Lithium Batteries

Interfacial Incompatibility and Internal Stresses in All‐Solid‐State Lithium Ion Batteries

Contact Info

Product

Resources

About