Welcome to the Materials Modeling Lab
The Materials Modeling Lab (MML) is part of the Department of Metallurgical Engineering at IIT (BHU), Varanasi. We specialize in cutting-edge research to design advanced materials for applications in defense, biomedical, and energy sectors.
Our Research Focus
- Computational Thermodynamics
- High Entropy Alloys and Titanium-Based Composites
- Cluster Variation Method and CALPHAD Databases
- DFT-Based Thermochemical Data and Phase Diagram Optimization
- Machine Learning in Materials Design
Explore our Research and Publications to learn more about our contributions.

Our work on phase diagrams drives innovation in alloy design.
Join Our Team
We are seeking passionate PhD and Master’s students! Visit our Openings page for opportunities.
Our Supporters
We gratefully acknowledge funding from:



Latest News
- New paper on Ti-TiB composites published in J. Alloy. Metall. Syst. March 2024
- Paper on NbTiVZr high entropy alloys in J. Phase Equilibria Diffus. December 2023
- Shanker Kumar defends PhD thesis on high entropy alloys. January 19, 2024
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