Browsing School of Physical and Mineral Sciences by Subject "Molecular dynamics"

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  • Computational modelling studies of ZrNb-X (X = Co, Sn) Alloys 
    Malebati, Magoja Martinus (2021)
    The ab initio density functional theory and molecular dynamics approach have been used to study the properties of Zr-based systems. In particular Zr-Nb, Zr-Nb-X (X = Co and Sn). We have calculated the structural, ...
  • Computer modelling of transition metal sulphide (FeS₂) 
    Mehlape, Mofuti Amos (2007)
    The aim of this thesis is to study the structure and reactivity of FeS2 (pyrite).The transition metal sulphide, FeS2 crystallizes into cubic (pyrite) and orthorhombic (marcasite), is an important member of the sulphides ...

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