Computational Materials Science

We use first-principles based multi-scale methods combined with data mining techniques to design materials for industrial applications. Our works are focused on three classes of materials:

Energy Materials:

These are materials designed for specific applications in energy storage and transport devices. Our group mostly focuses on designing catalysts for electrochemical reactions in these devices. We mostly work on alloy based or compound based catalyst.

Functional Materials:

These are materials with specific inherent properties which can be tailored suitably for various applications.

  • Design of strong rare earth free permanent magnet.
  • III-V semiconductor alloys for high efficiency electronics devices.

Structural Materials:

These are materials with wide applications in aerospace and automotive industries. Design of lightweight materials with high strength and ability to withstand extreme operating conditions is imperative for next generation of applications.