Materials Simulation

Location: N4.1-B3-02A

Research activities are focused on the development and use of simulation software to predict, explain and explore structures, properties and behaviour of materials. Various approaches are used, and include first principles of quantum mechanical calculation, energy minimization, molecular dynamics, Monte Carlo, dynamics mean field density functional theory and the finite element method.
A broad range of materials are examined and include self-assembled systems, electroactive polymers, superconductors, carbon-based bucky-balls and nanotubes, semiconductors, shape memory alloys, intermetallics, and some metals. Simulation activities are supported by workstations, such as the LINUX HPC (High Performance Computing) CLUSTER, and other computing facilities housed within the School. While some work utilize commercial software, such as Materials Studio, ANSYS and Cerius, we develop our own software with Java, Fortran and C++ as well.

Artificial intelligence based techniques are applied towards optimizing materials property and development of novel materials. Artificial neural networks, genetic algorithms and other gradient based methods are cleverly coupled to achieve this. The computations are performed on a standalone PC with either a Linux OS (Redhat 9) or Windows.

Areas of Research

• Computational design of nanoscale materials and devices
• Computer assisted materials synthesis (selection and prediction)
• Modeling and simulation of self-assembled systems
• Atomistic simulation and modeling of defects and processing in materials
• Continuum scale modeling and simulation
• Computer assisted optimization of processes and properties
• Life prediction
• Quantum mechanical, classical simulations and modeling of the electronic, structural, energetic and dynamic properties of functional materials