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Role of Defects in Photocatalytic Water Splitting: Monodoped vs Codoped SrTiO
Manish Kumar, Pooja Basera, Shikha Saini +1
Using the hybrid density functional theory and \textit{ab initio} atomistic thermodynamics, we report monodoping of non-metal (N) or metal (Mn) in SrTiO can induce visible ligh…
Effect of elastic anisotropy on phase separation in ternary alloys: A phase-field study
Sandeep Sugathan, Saswata Bhattacharya
The precipitate shape, size and distribution are crucial factors which determine the properties of several technologically important alloys. Elastic interactions between the inclus…
Self energy and excitonic effect in (un)doped TiO anatase : A comparative study of hybrid DFT, GW and BSE to explore optical properties
Pooja Basera, Shikha Saini, Saswata Bhattacharya
TiO anatase has its significant importance in energy and environmental research. However, the major drawback of this immensely popular semi-conductor is its large bandgap of 3.…
A phase-field study of elastic stress effects on phase separation in ternary alloys
Sandeep Sugathan, Saswata Bhattacharya
Most of the commercially important alloys are multicomponent, producing multiphase microstructures as a result of processing. When the coexisting phases are elastically coherent, t…
Evolution of interfacial dislocation network during low-stress high temperature creep of particle strengthened alloy system using discrete dislocation dynamics simulations
Tushar Jogi, Saswata Bhattacharya
We use three-dimensional discrete dislocation dynamics simulations (DDD) to study the evolution of interfacial dislocation network (IDN) in particle-strengthened alloy systems subj…
Oxygen vacancy mediated cubic phase stabilization at room temperature in pure nano-crystalline Zirconia films: A combined experimental and first-principles based investigation
Parswajit Kalita, Shikha Saini, Parasmani Rajput +6
We report the formation of cubic phase, under ambient conditions, in thin films of Zirconia synthesized by electron beam evaporation technique. The stabilization of the cubic phase…