Structural characterisation and mechanical properties of nanosized spinel LiMn2O4 cathode investigated using atomistic simulation

Ledwaba, Raesibe S.; Kgatwane, Kenneth; Sayle, Dean C.; Ngoepe, Phuti E.

doi:10.1016/j.materresbull.2021.111611

Cited by 10 publications

(5 citation statements)

References 40 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Some examples of the novel science pertain to modelling metal oxide nano-architectures, such as nanoparticles, nanosheets, nanorods and nanoporous structures, through the simulated amorphization recrystallization method that was initially developed by Dean Sayle [52]. In the collaboration, the approach was adapted to energy storage materials, and it currently continues to play a significant role in their synthesis and performance evaluation [24,40,[53][54][55]. Another of the many highlights involved usage of a hybrid-exchange density functional approach to study highly correlated systems, including minerals like ilmenite, which demonstrated reliable and predictive simulations of structure and properties [11].…”

Section: Discussionmentioning

confidence: 99%

Materials modelling in the University of Limpopo

Ngoepe,

Chadwick,

Sithole

et al. 2024

Interface Focus.

View full text Add to dashboard Cite

This article provides insights into building research capacity in computational modelling of materials at the University of Limpopo (UL), formerly University of the North, in South Africa, through a collaboration with a consortium of universities in the United Kingdom (UK) through the support of the National Research Foundation (NRF), formerly the Foundation for Research and Development, and the Royal Society (RS). A background that led to the choice of building research capacity at historically disadvantaged universities in South Africa, including the UL, is given. The modus operandi of the collaboration between the UL and several UK universities on computational modelling of materials is outlined, together with the scientific highlights that were achieved in themes of minerals, energy storage and alloy development. The capacity built in terms of human capital and institutions set up is shared, which is followed by a discussion of the continuing research activities after the formal NRF–RS collaboration ceased with more alignment to industrial applications with national and international support. We conclude by highlighting the success of the project in capacity-building and consolidating the Materials Modelling Centre with developments of high-performance computing in South Africa and the African continent. We comment on the lessons learned regarding successful capacity-building programmes.

show abstract

Section: Discussionmentioning

confidence: 99%

Materials modelling in the University of Limpopo

Ngoepe,

Chadwick,

Sithole

et al. 2024

Interface Focus.

View full text Add to dashboard Cite

show abstract

“…15 Simulated synthesis of the nanoparticles was carried out using the amorphization and recrystallization technique, which has the capability to allow spontaneous nucleation and formation of microstructural features, explaining the defective physics of materials under study as observed for ternary LMO nanomaterials from previous studies. [21][22][23] The amorphization conditions were guided by the behavior of the structure under various temperatures as in previous studies, 15 from which the nanoparticles amorphized at 2000 K under microcanonical ensemble (NVE) with constant number of atoms, constant volume, and constant energy. The recrystallization of the systems occurred at 1800 K under canonical ensemble (NVT) with a constant number of atoms, constant volume, and constant temperature, for 12 ns.…”

Section: Methodsmentioning

confidence: 99%

Unraveling The Role of Oxygen and Manganese Charge Compensation During Nucleation and Crystal Growth of Li-rich Layered Li_1.2Mn_0.8O₂ Cathode Materials

Ledwaba¹,

Tsebesebe²,

Ngoepe³

2022

J. Electrochem. Soc.

View full text Add to dashboard Cite

The electrochemical performance of Li-rich layered manganese oxide (LMO) cathodes is greatly affected by oxygen release and irreversible transition metal (TM) migration. Such structural instabilities are the driving force behind structural reconstruction, rapid voltage decay, and capacity fade in LMR cathodes due to the inability to retain a layered-layered phase during cycling hence the inability to maintain a consistent conductive ion flow (lithiums). Herein, we report for the first time exploration of manganese and oxygen-compensated nanostructures to investigate its role in the structural morphology and microstructure. The nanostructures were studied using the molecular dynamics simulation method owing to its ability to simulate nucleation and crystal growth. According to the analysis, the simulated nanospheres yielded multi-grained and single crystalline phases for Mn and O compensation, respectively. Further analysis illustrated severe Li/O loss in the structure when the role of oxygen is neglected. Moreover, the formation of layered-layered-spinel composites is demonstrated together with the comparison of temperature-dependent diffusion coefficients. This goes to show that both oxygen and manganese play a crucial role during the cycling process of Li-rich cathode materials. These findings can provide important insights into understanding diffusion and ageing mechanisms in cathode materials during the cycling processes

show abstract

Section: Multiscale Model Applicationmentioning

confidence: 99%

mentioning

confidence: 99%

Bridging Multiscale Characterization Technologies and Digital Modeling to Evaluate Lithium Battery Full Lifecycle

Liu

Zhang

et al. 2022

Advanced Energy Materials

View full text Add to dashboard Cite

The ORCID identification number(s) for the author(s) of this article can be found under https://doi.org/10.1002/aenm.202200889. realize carbon-neutral growth have been put forward by countries all over the world, e.g., China aims to cut CO 2 emissions net-zero by 2060. [1] A promising means to reduce the dependence of our societies on fossil fuels is the development of advanced energy materials. [2] Lithium-ion batteries (LIBs) show great potential as high performance energy storage devices for consumer electronics, electrified transportation, and grid-level energy storage systems because of their inherent advantages, such as high energy density, high working voltage, low self-discharge rate, and long cycle stability, over other traditional battery systems (e.g., lead-acid battery, nickel-metal hydride battery). [3] Despite impressive progress in LIB technologies since the first invention of commercial LIBs in 1992, [4] further expansion and large-scale application of LIBs are currently hindered by limited fast charging ability, relatively low energy density, safety concerns under thermal/mechanical/electrical abuse conditions, capacity decay, and cycle stability. [4,5] Government around the world has set ambitious targets to promote more practical and higher performance batteries technology, such as the American "Battery 500 project" (500 Wh kg −1 in 2021), Chinese "Made in China 2025" (400 Wh kg −1 in 2025), Japanese "RISING II" (500 Wh kg −1 in 2030). [6] Achieving higher energy density has been a priority in recent LIB research to realize longer

show abstract

Structural characterisation and mechanical properties of nanosized spinel LiMn2O4 cathode investigated using atomistic simulation

Cited by 10 publications

References 40 publications

Materials modelling in the University of Limpopo

Materials modelling in the University of Limpopo

Unraveling The Role of Oxygen and Manganese Charge Compensation During Nucleation and Crystal Growth of Li-rich Layered Li_1.2Mn_0.8O₂ Cathode Materials

Bridging Multiscale Characterization Technologies and Digital Modeling to Evaluate Lithium Battery Full Lifecycle

Contact Info

Product

Resources

About

Structural characterisation and mechanical properties of nanosized spinel LiMn2O4 cathode investigated using atomistic simulation

Cited by 10 publications

References 40 publications

Materials modelling in the University of Limpopo

Materials modelling in the University of Limpopo

Unraveling The Role of Oxygen and Manganese Charge Compensation During Nucleation and Crystal Growth of Li-rich Layered Li1.2Mn0.8O2 Cathode Materials

Bridging Multiscale Characterization Technologies and Digital Modeling to Evaluate Lithium Battery Full Lifecycle

Contact Info

Product

Resources

About

Unraveling The Role of Oxygen and Manganese Charge Compensation During Nucleation and Crystal Growth of Li-rich Layered Li_1.2Mn_0.8O₂ Cathode Materials