Research Area
Recent work at ANSYS
Materials in extreme environments (shock, high strain rates, high pressures, high temperatures) using Atomistic Simulations
During my Ph.D at IIT Kharagpur, India, I conducted research on materials in extreme environments. This involved a range of projects, including the use of second-generation forcefields such as COMPASS, PCFF, and PCFF+ to investigate shock-induced deformation of macromolecular hydrocarbons like polyvinyl chloride (PVC). I also employed semi-empirical interatomic potentials, such as the embedded atom method (EAM), to conduct large-scale classical molecular dynamics simulations. These simulations aimed to explore the mechanisms of crystal plasticity and transformation-induced plasticity (TRIP) in single-crystal fcc Cu and hcp Ti under shock-induced deformation.
In addition, I conducted an extensive study of various water models, including polarizable, non-polarizable, rigid, and flexible models, using molecular dynamics simulations. This research aimed to explore the shock-induced freezing of liquid bulk water and the formation of ice VII. Finally, I used first-principle-based molecular dynamics, namely ab-initio molecular dynamics (AIMD) and density functional theory (DFT) calculations, to investigate the shock-induced degradation of structural polymers, such as PVC. I also investigated the existence of a body-centered tetragonal (BCT) metastable phase of Cu under shock compression along <100> and <110>.
Elastic and plastic deformation of helium nano-bubbled single crystal copper using Atomistic Simulations
During my postdoctoral assignment at the University of Rochester, NY, USA, I conducted research in the following areas:
Firstly, I investigated the irradiation-induced microstructure evolution of FCC metals. To gain insights into the formation of defects such as gas-bubbles, stacking fault tetrahedron (SFT), dislocations, interstitial, vacancy clusters, etc., during alpha irradiation, I performed atomistic simulations.
Secondly, I conducted atomistic simulations to study the formation of helium bubble superlattice in metals during high-intensity irradiation and its strengthening effect in FCC metals. Currently, I am working on developing a numerical model that will provide a useful description of radiation-induced strengthening, attributed to the formation of He-bubble superlattice.
Fracture property of two-phase lamellar TiAl alloys using Atomistic Simulations
(a) brittle, and (b) ductile crack propagation in gamma-TiAl.
My current research centers on the understanding of fracture behavior of two-phase lamellar titanium aluminides (TiAl alloys), with particular focus on the atomistic origin of crack-microstructure interactions. My on-going work is mainly targeted at establishing the functional dependency of fracture toughness and fracture mechanisms on morphological parameters of TiAl microstructure such as lamella thickness, spacing, and orientation. The ultimate goal is to build multiscale understanding based strategies for better crack control or improving models to resist such crack growth.
*** more updates are yet to come.