The main theme of this new group is to use multi-scale modelling for cost-effective development of "designer" materials – novel materials of targeted functionalities and/or properties.

Special modelling methodologies are utilised at varied spatial and temporal scales, including ab initio density functional method, molecular dynamics, lattice Boltzmann, CALPHAD, and methods suitable for continuum media. Current modelling  interests include:

  • Materials energetics and kinetics
  • Intelligent design of nano-materials for energy applications
  • Theoretical simulation of effective alloying/doping schemes
  • Glass transition in phase-change materials
  • Spintronics and materials for MRAM applications
  • Materials properties and functionalities