Welcome to the Materials Modeling Lab (MML)


MML is part of the Department of Metallurgical Engineering at the Indian Institute of Technology (Banaras Hindu University), Varanasi. Our research interests include:

  • Computational Thermodynamics
  • Experimental and DFT-based thermochemical data
  • Cluster Variation Method and Cluster Expansion-based Gibbs energy models
  • Developing algorithms and software for phase diagram assessment optimization
  • Development of CALPHAD databases and their applications in novel materials and processes

To advance these areas, we are actively developing computational thermodynamics tools to design alloys and materials. See Research.

We are looking for passionate new PhD and Master students to join the team!

We are grateful for funding from IIT (BHU), Science and Engineering Research Board (SERB), and the Armaments Research Board (DRDO).

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