Welcome to the Materials Modeling Lab (MML)
MML is a part of the Department of Metallurgical Engineering at the Indian Institute of Technology (Banaras Hindu University), Varanasi. Our research interest lies in various aspects of Computational Thermodynamics-(i) Experimental and DFT-based thermochemical data, (ii) Cluster Variation Method and Cluster Expansion based Gibbs energy models, (iii) Developing algorithms and software for the phase diagram assessment optimization, and (iv) Development of CALPHAD databases and their applications in novel materials and processes.
To this end, we develop novel 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).
News
- Shanker Kumar has successfully defended his PhD thesis on January 19, 2024. Congratulations!
- Our recent publication on " Influence of micro-segregation on the microstructure, and microhardness of MoNbTaxTi(1-x)W refractory high entropy alloys: Experimental and DFT approach" published "Intermetallics".
- Our latest #research on "A Neural Network Driven Approach for Characterizing the Interplay Between Short Range Ordering and Enthalpy of Mixing of Binary Subsystems in the NbTiVZr High Entropy Alloy" published in "Journal of Phase Equilibria and Diffusion"
- Our latest #research on "Modeling Short-Range Ordering in Binary BCC Ti-X (X = Nb, V, Zr) Alloys using CE-CVM", published with @SpringerNature in "Journal of Phase Equilibria and Diffusion"
- Published paper on "Effect of Load on Tribological Properties of Ti–TiB–Fe Composites Processed via Spark Plasma Sintering (SPS)", Trans. IIM (2022).
- Published Paper on "First-principles calculations and thermodynamic assessment of the Nb–V system using CE-CVM", Calphad. 78 (2022) 102439.
-Published paper on "Reciprocating Wear of Ti-TiB In Situ Composites Synthesized via Vacuum Arc Melting", J. Mater. Eng. Perform. (2022).
- Published paper on "Thermodynamic Re-assessment of the Nb-Zr System Using the CE–CVM Model for Solid Solution Phases ", J. Phase Equilibria Diffus. (2022).