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.
Transport and magnetic properties of low dimensional/nanoscale systems
One of our research interest is on the study of transport characteristics of nanoscale systems. We are especially interested in the influence of correlations on the transport characteristics of these systems. In order to study the transport characteristics of these systems, we use the non-equilibrium Green’s function methods.
Radiation Damage Studies in ODS alloys
Swelling in ferritic steels is less as compared to austenitic steels. However high temperature application of these steels is limited because of the poor creep strength of ferritic steels at elevated temperatures. To increase the upper limit of operating temperature of ferritic steels these steels are dispersed with nanosized oxide particles.
Interface assisted ion beam mixing in immiscible systems
The thermally immiscible Fe-Ag and Co-Ag systems have a low solubility within the solid and liquid equilibrium states due to the large positive heat of mixing. Understanding of the phenomenon of ion beam mixing in these immiscible systems is far from complete. Especially the role of interfaces and nano-size thickness of multilayers in ion beam mixing and the formation of metastable phases are not well understood.
Ion beam synthesis and optical properties of embedded nanoclusters
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Synthesis of Si and Ge nano-crystals in SiO2: Photoluminescence due to quantum confinement quenched by strain field
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Optical properties of ion track assisted Au nano chain-like aggregates
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Structure and photoluminesce properties of ion beam synthesized SiC nanoparticles in silicon