Molecular dynamics simulations of spinels: LiMn2O4 and Li4Mn5O12 at high temperatures

Ledwaba, Raesibe S.; Matshaba, Malili; Ngoepe, Phuti E.

doi:10.1088/1757-899x/80/1/012024

Cited by 10 publications

(9 citation statements)

References 8 publications

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“…The melting temperature of the LMNO is close to the one of the LiMn 2 O 4 spinel compound 30 (1700 K). Consequently, the T/T m ratio is lower than 0.2 for LMNO deposited at room temperature, and as expected, the film morphology is found to be in zone T from the Thornton 31 structure zone model (SZM).…”

Section: ■ Results and Discussionsupporting

confidence: 71%

Tuning the Cation Ordering with the Deposition Pressure in Sputtered LiMn_1.5Ni_0.5O₄ Thin Film Deposited on Functional Current Collectors for Li-Ion Microbattery Applications

et al. 2017

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The development of high voltage spinel LiMn 1.5 Ni 0.5 O 4 (LMNO) sputtered thin films on functional current collector was reported within the framework of this study. We have first solved the technological issue due to the PtSi phase which originates from the interdiffusion between silicon wafer and chromium/platinum current collector to form PtSi phase under annealing treatment. By substituting the Cr layer with a very dense and pinhole free Al 2 O 3 thin film deposited by ALD acting as a barrier diffusion between the silicon substrate and the LMNO layer, the synthesis process (sputtered thin films annealed under air at 700°C) has been validated. In the second part of this study, the behavior of the sputtered LMNO thin films as a function of the deposition pressure and the film thickness has been investigated. The deposition pressure has been found to play a key role on the Mn−Ni cations ordering in spinel-like structures (P4 3 32 ordered vs Fd3̅ m disordered spinel) and consequently on the electrochemical performance. We have thus shown that LMNO thin films deposited at 10 −2 mbar and annealed at 700°C deliver a normalized capacity of 65 μAh•cm −2 •μm −1 with good capacity retention upon cycling thanks to its disordered spinel structure. Moreover, the Coulombic efficiency has been shown to be highly dependent on the film thickness for high voltage LMNO thin film electrodes. To the best of the authors' knowledge, this work is one of the most complete study combining structural and electrochemical characterizations of the LMNO thin film obtained by sputtering deposition on Si/Al 2 O 3 /Pt functional current collectors.

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Section: ■ Results and Discussionsupporting

confidence: 71%

Tuning the Cation Ordering with the Deposition Pressure in Sputtered LiMn_1.5Ni_0.5O₄ Thin Film Deposited on Functional Current Collectors for Li-Ion Microbattery Applications

et al. 2017

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“…Various cathode materials have been studied, including LiCoO2 [4,5], Li3V2(PO4)3 [6], LiMn2O4 [7,8], Li4Mn5O12 [9], LiFePO4 [10] and NMCs [11] in order to improve the electrochemical performance of lithium-ion batteries.…”

Section: Introductionmentioning

confidence: 99%

Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li_1−xMn₂O₄spinel (0.000 <x< 0.375): a DFT+U-D3 study

Ramogayana

Santos‐Carballal

Aparicio

et al. 2020

Phys. Chem. Chem. Phys.

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“…The conditions for simulation will be guided by high-temperature molecular dynamics simulation data reported in our previous work. 37 Proper interrogation and analysis of the microstructures for nanoparticles with different lithium concentrations can help to improve our understanding of the cubic to tetragonal spinel transition that is so crucial for the performance of this cathode.…”

Section: ■ Introductionmentioning

confidence: 99%

“…This will be followed by simulation of the charge/discharge process, conducted by subsequently inserting lithiums ions into the nanoparticles while closely monitoring the effect of lithiation on the structural integrity of the host electrode material. The conditions for simulation will be guided by high-temperature molecular dynamics simulation data reported in our previous work . Proper interrogation and analysis of the microstructures for nanoparticles with different lithium concentrations can help to improve our understanding of the cubic to tetragonal spinel transition that is so crucial for the performance of this cathode.…”

Section: Introductionmentioning

confidence: 99%

Atomistic Simulation and Characterization of Spinel Li_1+xMn₂O₄ (0 ≤ x ≤ 1) Nanoparticles

Ledwaba

Sayle

Ngoepe

2020

ACS Appl. Energy Mater.

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Molecular dynamics simulations of spinels: LiMn₂O₄ and Li₄Mn₅O₁₂ at high temperatures

Cited by 10 publications

References 8 publications

Tuning the Cation Ordering with the Deposition Pressure in Sputtered LiMn_1.5Ni_0.5O₄ Thin Film Deposited on Functional Current Collectors for Li-Ion Microbattery Applications

Tuning the Cation Ordering with the Deposition Pressure in Sputtered LiMn_1.5Ni_0.5O₄ Thin Film Deposited on Functional Current Collectors for Li-Ion Microbattery Applications

Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li_1−xMn₂O₄spinel (0.000 <x< 0.375): a DFT+U-D3 study

Atomistic Simulation and Characterization of Spinel Li_1+xMn₂O₄ (0 ≤ x ≤ 1) Nanoparticles

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Molecular dynamics simulations of spinels: LiMn2O4 and Li4Mn5O12 at high temperatures

Cited by 10 publications

References 8 publications

Tuning the Cation Ordering with the Deposition Pressure in Sputtered LiMn1.5Ni0.5O4 Thin Film Deposited on Functional Current Collectors for Li-Ion Microbattery Applications

Tuning the Cation Ordering with the Deposition Pressure in Sputtered LiMn1.5Ni0.5O4 Thin Film Deposited on Functional Current Collectors for Li-Ion Microbattery Applications

Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1−xMn2O4spinel (0.000 <x< 0.375): a DFT+U-D3 study

Atomistic Simulation and Characterization of Spinel Li1+xMn2O4 (0 ≤ x ≤ 1) Nanoparticles

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Molecular dynamics simulations of spinels: LiMn₂O₄ and Li₄Mn₅O₁₂ at high temperatures

Tuning the Cation Ordering with the Deposition Pressure in Sputtered LiMn_1.5Ni_0.5O₄ Thin Film Deposited on Functional Current Collectors for Li-Ion Microbattery Applications

Tuning the Cation Ordering with the Deposition Pressure in Sputtered LiMn_1.5Ni_0.5O₄ Thin Film Deposited on Functional Current Collectors for Li-Ion Microbattery Applications

Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li_1−xMn₂O₄spinel (0.000 <x< 0.375): a DFT+U-D3 study

Atomistic Simulation and Characterization of Spinel Li_1+xMn₂O₄ (0 ≤ x ≤ 1) Nanoparticles