Ujjal Saikia

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

PhD

About

12
Publications
2,632
Reads
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70
Citations
Introduction
Computational materials science, Ab initio methods, Density functional theory, Atomistic molecular dynamics
Additional affiliations
August 2010 - June 2012
Indian Institute of Technology Dhanbad
Position
  • Master's Student

Publications

Publications (12)
Article
Full-text available
A giant Zn segregation transition is revealed using CALPHAD-integrated density-based modeling of segregation into Fe grain boundaries (GBs). The results show that above a threshold of only a few atomic percent Zn in the alloy, a substantial amount of up to 60 at.% Zn can segregate to the GB. We found that the amount of segregation abruptly increase...
Article
Full-text available
Layered nanocomposite material having fcc-bcc interface with Kurdjumov-Sachs interface ori- entation relation has shown great potential as radiation resistant structural material for future fusion energy reactors. The superior radiation resistant properties of this material are attributed to it’s special fcc-bcc interface structure. In this study w...
Article
Helium-induced degradation of structural materials is a major concern for materials operating for a long time under extreme radiation environments. In order to prevent such degradation, it is important to understand how He interacts with the host material as well as with itself inside the host environment. The presence of defects such as vacancies...
Preprint
Full-text available
A giant Zn segregation transition is revealed using CALPHAD-integrated density-based modelling of Zn segregation into Fe grain boundaries (GBs). The results show that above a threshold of only a few atomic percent Zn in the alloy, a substantial amount of up to 60 at.% Zn can segregate to the GB. We also found that the amount of segregation signific...
Article
Full-text available
Al3(Sc,Zr,Ti) nanoparticles with an ideal twin-type orientation relationship to Al host matrix were found in cold-rolled and subsequently annealed Al-based alloy. Atomic-scale investigations using high-resolution scanning transmission electron microscopy identified particles that form prominent coherent (111) twin-type interfaces along their longer...
Article
Full-text available
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...
Article
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...
Article
Full-text available
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...
Article
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...
Article
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...
Article
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...

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