Ujjal Saikia

Max-Planck-Institut für Eisenforschung GmbH · Department of Computational Materials Design

Some small nanoclusters of plasmonically superior titanium nitride are generated using ab initio molecular dynamics (AIMD) simulation under the regime of density functional theory (DFT). The global minima structures of TiN lack symmetry in the local environment as compared to the bulk counterpart. Electronic properties, namely Bader charge, electro...

The collective magnetic response in MgO is due to the presence of magnesium vacancy (VMg) centers. Herein, this observation is verified under an experimental and density functional theory (DFT) framework. MgO grown at 500 °C, 650 °C and 800 °C attains a saturation magnetisation (Ms) of 0.13 emu/g, 0.15 emu/g and 0.22 emu/g, respectively. Ms drops f...

Cu-Nb layered nanocomposite system can be considered as a prototype system to investigate stability of the fcc-bcc semicoherent metallic interfaces. Theoretical simulations based on density functional theory have been performed in order to investigate the stability of different defects in such interfaces. The calculations find the interfacial misfi...

The interaction of acetaminophen (N-acetyl-para-aminophenol), a prominent analgesic and antipyretic, with 2D clusters was investigated using density functional theory with inclusion of van der Waals dispersion correction. The implicit solvation model with three different solvents; water, ethanol and carbon tetrachloride were utilized to observe the...

The potential use of layered metallic nanocomposites in radiation-resistant materials has been recognized with ultra-high mechanical strengths. Here we present results on layered Cu-Nb composite examining its stability in terms of chemical bond via charge density and transfer analysis, QTAIM, electron localization function and density of states usi...

The interaction of electrons with plasma walls has been a topic of great interest in modeling the plasma for fusion reactors. The selection of a suitable plasma wall coating element is critical in the design of reactors like the Tokomak. In any plasma model, phenomena like wall erosion, transport of impurities, and redeposition on the walls are vit...