Computational Materials Science

Computational materials research requires computational methods to solve interconnected problems with the materials. Specific mathematical models are available to examine issues on various length and time scales that help to explain the nature of material structures and how these structures efficiently regulate material properties. At the electronic point, Density Functional Theory (DFT) is a popular computational technique while atomic simulation methods Molecular Dynamics (MD) and Monte Carlo (MC) are considered preferred tools. Phase-field Process (PFM) is used routinely on micron and mesoscale (between micro and Nano) regimes for materials problems.

• Computational materials science and chemistry

• Statistical/artificial intelligence methods, numerical techniques

• Expert systems, genetic algorithms, neural networks

• Process system design, engineering/materials/technological design.


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