Welcome to the Materials Modeling Lab

The Materials Modeling Lab (MML) is part of the Department of Metallurgical Engineering at IIT (BHU), Varanasi. Our research focuses on the development of next-generation materials tailored for critical applications in defense, healthcare, and energy systems.

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.

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: