Light scattering and computational simulations of the superionic behaviour of CaF
            <sub>2</sub>
            doped with lanthanide ions

Mujaji, Marjorie; Mjwara, P. M.; Comins, J. D.; Rammutla, K.E.; Ngoepe, Phuti E.

doi:10.1002/pssc.200460215

Cited by 2 publications

(1 citation statement)

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“…Static and molecular dynamics calculations and extended X-ray absorption fine structure spectroscopy (EXAFS) measurements were used to study how the temperature and composition of mixed-metal fluorites affect the defect and ion transport mechanisms [15,16]. Furthermore, light-scattering techniques and calculations on lanthanide-doped BaF 2 and CaF 2 provided insight into the changes in ion transport owing to various dopants [17,18]. LiC 6 serves as an electrode for lithium batteries, and a comprehensive ab initio study on its structural and electronic properties [19], including associated voltage profiles [20], has been carried out.…”

Section: Energy Storagementioning

confidence: 99%

Materials modelling in the University of Limpopo

Ngoepe,

Chadwick,

Sithole

et al. 2024

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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.

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Section: Energy Storagementioning

confidence: 99%

Materials modelling in the University of Limpopo

Ngoepe,

Chadwick,

Sithole

et al. 2024

Interface Focus.

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A Raman study of the superionic behaviour of CaF₂ crystals containing trivalent lanthanide ions

Mujaji

Comins

2007

Phys. Status Solidi (c)

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Raman scattering studies of the T 2g mode in an undoped CaF 2 crystal and in CaF 2 crystals separately doped with 10% of Tb 3+ , Tm 3+ and Nd 3+ ions as well as 10% to 20% of La 3+ ions, in the temperature range 295 K -1400 K, are presented. The linewidth (FWHM) of the T 2g peak is found to increase almost linearly with temperature, up to the transition onset temperature of ~1025 K for the undoped and between 850 K and 975 K for the 10% doped crystals. Thereafter linewidth increases are steeper in all cases. Further, as the temperature of each sample is raised, the peak position drifts to lower energies. The 15% and 20% La 3+ -doped samples show the same behaviour as for 10% except for slightly lower transition temperature and peak energy. Interstitial F -ions and lattice distortions are responsible for these effects.

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Light scattering and computational simulations of the superionic behaviour of CaF ₂ doped with lanthanide ions

Cited by 2 publications

References 16 publications

Materials modelling in the University of Limpopo

Materials modelling in the University of Limpopo

A Raman study of the superionic behaviour of CaF₂ crystals containing trivalent lanthanide ions

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Light scattering and computational simulations of the superionic behaviour of CaF 2 doped with lanthanide ions

Cited by 2 publications

References 16 publications

Materials modelling in the University of Limpopo

Materials modelling in the University of Limpopo

A Raman study of the superionic behaviour of CaF2 crystals containing trivalent lanthanide ions

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Light scattering and computational simulations of the superionic behaviour of CaF ₂ doped with lanthanide ions

A Raman study of the superionic behaviour of CaF₂ crystals containing trivalent lanthanide ions