The Computational Materials Engineering laboratory supports teaching and research activities in the domain of computational materials engineering. Tutorials based on first-principles calculations and molecular dynamics of the MTL7030 Computational Materials Engineering course are carried in this laboratory. It also provides Mathematica support for the MTL7010 Metallurgical Thermodynamics and Kinetics course. Our research focuses on understanding the mechanical behavior, thermoelectric transport, and lattice dynamics in materials. We also support the experimentalists by calculating the Infra-Red and Raman spectra, simulated scanning tunneling microscopic images employing ab initio characterization methods. This lab also supports computational resources for Finite Element modeling and Materials selection for teaching and research purposes.

The Computational Materials Engineering laboratory is equipped with ten workstations (eight-core) operating on Ubuntu. Firstprinciples calculations based codes (Quantum Espresso, VASP), molecular dynamic codes (LAMMPS, xmd), and Mathematica are installed in these workstations. Engineering and Multiphysics simulation softwares (ANSYS, COMSOL Multiphysics), Thermocalc Software with TCFE9 database and Materials selection softwares (CES Selector and CES Edupack) are also installed in Windows based operating systems.