UKCP

What UKCP Does

UKCP develops the methods and software to perform computer simulations of a wide range of chemical and material systems. These methods may be applied to a vast range of chemical, physical and materials-related problems, and a selection of recent studies is given below:

  • Beating the Stoner criterion using molecular interfaces
    Two common metals that are not magnetic ― copper and manganese ― can be transformed into magnets; a surprising effect that involves combining thin films of the metals with fullerene molecules. The mechanism may allow for the design of magnetic materials and interfaces using abundant, non-­‐toxic components such as organic semiconductors, with new possibilities for electronic, power or computing applications.
  • Ligand Binding and Positional Disorder in Pentlandite
    Density functional theory, in conjunction with a cluster expansion model, has been used to study the structure and stability of the positionally disordered iron-­‐nickel sulfide mineral pentlandite (Pn), (Fe, Ni)9S8, with results indicating heterogeneous nearest neighbour metal contacts are more energetically favourable than homogeneous contacts. We also addressed the binding of ethyl xanthate, water and hydroxide to the [111] Pn surface to better understand the mode of action of flotation agents for the recovery of metals by industrial mining processes. In order to model anionic ligands bound to a periodic boundary condition surface we propose a correction scheme derived from the surface work function to remove the additional charge introduced by the ligand. The modelling study was extended to other mineral surfaces and other industrial collector ligands, and a hierarchy of ligand-­‐mineral surface binding emerged, which was subsequently verified by experiment based on electrochemistry measurements.
  • Electron-­‐phonon coupling and anharmonic vibrations in materials
    Vibrations of atoms couple to all observables in condensed matter. We have developed improved vibrational self‐consistent field methods which provide an accurate treatment of anharmonic vibrations and coupling of vibrations to observable quantities such as the bandstructure of a crystalline solid.