Browsing Journal Articles by Subject "Ab initio calculations"

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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
First-principles investigation of W-V and W-Mo alloys as potential plasma facing materials (PFMs) for nuclear application bondMo alloys as potential plasma facing materials (PFMs) for nuclear application

Author: Phasha, MJ ; Bolokang, Amogelang S ; Kebede, Mesfin A Date: Feb 2021 Density-functional theory (DFT) based first-principles calculations were used to investigate the crystal structure, binding energy, phase stability and elastic properties of body-centered cubic (BCC) W-based binary solid solutions. The effect ... Read more
Link between structural and mechanical stability of fcc- and bcc-based ordered MgeLi alloys

Author: Phasha, MJ ; Ngoepe, PE ; Chauke, HR ; Pettifor, DR ; Nguyen-Mann, D Date: Jun 2010 The first principles pseudopotential calculations based on the PerdeweBurkeeErnzerhof (PBE) form of generalized gradient approximation (GGA) within density functional theory (DFT) have been utilized to investigate the structural and elastic ... Read more
Structural and electrochemical properties of aluminium doped LiMn2O4 cathode materials for Li battery: experimental and ab initio calculations

Author: Kebede, Mesfin A ; Phasha, MJ ; Kunjuzwa, N ; Le Roux, Lukas J ; Mkhonto, D ; Ozoemena, KI ; Mathe, Mahlanyane K Date: Mar 2014 Pristine and Al-doped lithium manganese oxide (LiAlxMn2-xO4) spinel cathode materials were successfully synthesized by combustion method using urea as reducer and fuel. The structural and electrochemical properties of the as-synthesized powders ... Read more

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Browsing Journal Articles by Subject "Ab initio calculations"

Browsing Journal Articles by Subject "Ab initio calculations"

Browse

All of ResearchSpace

This Collection

Quick Links

Legislation and compliance

General Enquiries

Social Connect