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Browsing by Author "Catlow, CRA"

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Ab initio calculation of the voltage profile for LiC6

Author: Kganyago, KR ; Ngoepe, PE ; Catlow, CRA Date: Mar 2003 Energetics of the anode system LiC6 compared to metallic lithium is calculated within the framework of local-density functional theory (LDA-DFT) techniques. Our results suggest that the energy of anode intercalation results in a small change ... Read more
Computational modelling in materials at the University of the North

Author: Ngoepe, PE ; Catlow, CRA Date: Sep 2005 The authors review computational modelling studies in materials resulting from the National Research Foundation-Royal Society collaboration. Initially, investigations were confined to transport and defect properties in fluorine and oxygen ion ... Read more
Generating MnO2 nanoparticles using simulated amorphization and recrystallization

Author: Sayle, TXT ; Catlow, CRA ; Maphanga, RR ; Ngoepe, PE ; Sayle, DC Date: 21 Sep 2005 Models of MnO2 nanoparticles, with full atomistic detail, have been generated using a simulated amorphization and recrystallization strategy. In particular, a 25,000-atom "cube" of MnO2 was amorphized (tension-induced) under molecular dynamics ... Read more
Spectroscopic and computer modelling studies of mixed-cation superionic fluorites

Author: Netshisaulu, TT ; Chadwick, AV ; Ngoepe, PE ; Catlow, CRA Date: 19 Oct 2005 Mixed-cation superionic fluorites are exceptionally good F- ion conductors due to the mixed nature of the cation sublattice. In this study, the authors used the extended x-ray absorption fine structure (EXAFS) spectroscopy to gain insights ... Read more
Voltage profile, structural prediction, and electronic calculations for MgxMo6S8

Author: Kganyago, KR ; Ngoepe, PE ; Catlow, CRA Date: 01 Mar 2003 A systematic computational investigation of the new Chevrel phase, MgxMo6S8 for 0<=x<=2, a candidate for a high-energy density cathode in prototype rechargeable magnesium (Mg) battery systems is performed. A study within the framework of both ... Read more

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Browsing by Author "Catlow, CRA"

Browsing by Author "Catlow, CRA"

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