My research focuses on computational material science. I apply multiscale materials simulation methods to study the processing-structure-property relationship in materials, specifically ceramic materials. I have worked on transparent oxide ceramics (alumina), Si semiconductors and thermal barrier coatings during my academic and professional research career. Currently, I am working on oxide thermoelectric materials. We will be studying the nanostructuring mechanisms for hierarchical phonon scattering in oxide ceramics to reduce their thermal conducitivity. We use multiscale simulation methods such as, molecular dynamics, kinetic Monte Carlo, free energy minimization etc. for exploring the materials properties.
Phonon Scattering in Oxide Thermoelectric Materials: As we know, low thermal conductivity is required for improving thermoelectric figure of merit (ZT) of oxide thermoelectric materials such as, ZnO, SrTiO3 etc. Nanostructuring techniques are used to effectively scatter phonons without affecting the electrical properties. In this project we will use atomistic modeling methods (Molecular Dynamics along with Lattice Dynamics) to study the role of multiscale nanostructuring mechanisms such as, grain boundaries, nano inclusions and point defects on hierarchical phonon scattering in oxide thermoeletric materials.
Surface Adsorption of Polymer Dispersants: Polymer dispersants such as poly-acrylic acid (PAA) are used in the colloidal processing of ceramic nanopowders. Polymer dispersants augments in the colloidal stability through steric forces. In this work we will use MD method to study the adsorption behavior of polymer dispersants on alumina surfaces. We will calculate adsorption energy and observe the adsorbed conformation of polymer molecules on different alumina surfaces.
Other areas of Interest: Structural and Functional Ceramics, Oxide Ceramics, Semiconductor Processing, Thermal Barrier Coatings, Tribology.
Felix scholarship for graduate studies at University of Oxford (Not availed)
Best outgoing sportsperson of the year awarded by Students' Gymkhana, IIT Kanpur.