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Computational Materials Science
Computational Materials Science Group
The Computational Materials Science Group focuses
its research activities on the development and
use of simulation software to predict, explain
and explore the properties, structure and behaviour
of materials. Various approaches are used and these
include first principles quantum mechanical calculation,
energy minimisation, molecular dynamics, Monte
Carlo, dynamics mean field density functional theory
as well as finite element. A broad range of materials
are being examined; these include self-assembled
system, semiconductors, shape memory alloys, intermetallic
and some metals. The processes and phenomenon currently
being investigated include thin film deposition,
heat treatment, diffusion, plastic deformation,
crack, twinning and grain growth. The simulation
activities are supported by workstations and computing
facilities housed in the Computing Lab. While some
of the works utilize commercial off-the-shelf software
like Materials Studio, Ansys and Cerius, some develop
their own using Java, Fortran and C++.
Areas
of Research:
- Multiscale modeling on functional
materials
- Prediction of the morphologies of self-assembled
systems
- Computer modeling of grain growth using Monte
Carlo based simulations
- Computer simulation of twinning - detwinning
processes of shape memory alloys
- Bulk and surface diffusion in semiconductors
- Molecular dynamics simulation of epitaxial
growth on silicon
- Crack propagation in semiconductors and metals
- Kinetic Monte Carlo simulation of dislocations
in semiconductors
- Development of novel liquid crystalline polymers
as processing aids for engineering thermoplastic
Typical
Research Projects:
Staff
members:
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