Materials Modeling using Ab-initio DFT, Molecular Dynamics, Monte Carlo, Kinetic Monte Carlo, Dislocation Dynamics and continuum techniques
Defect & Radiation Damage
Understanding basic processes of radiation damage phenomenon of irradiated materials on qualitative as well as quantitative level requires a great deal of sophistication in modeling at atomic scale. Radiation damage is a multiscale phenomenon. The scope of experiments is very limited by both the size and timescale of cascades. This is why people are so keen to handle the situation by computer experiments in “virtual material laboratory”. Different modeling techniques e.g. atomistic or continuum or rate theory based approaches are used for handling different length and time scales.
First-Principles Study of Ground-State Properties and Phase Stability of Vanadium Nitrides
Selectivity of Metal Imprinted Polymers (MIP)
A cobalt imprinted polymer synthesized, for reducing the volume of radioactive waste generated during nuclear reactor decontaminations, using vinylbenzyl iminodiacetate (VbIDA) (C26H26CoN2O8) as the functional ligand, has been found to be selective for cobaltous ions over excess ferrous ions.