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Machine learning and density functional theory assisted insights into the mechanical and oxidation properties of nickel-based superalloys
Due to global warming and increasing fuel costs, there is a constant thrust toward increasing fuel efficiency and reducing the emissions of gas-turbine engines, which are made out of superalloys. New superalloy materials, ...
Alluaudite Battery Chemistry: Design and Exploration
Being one of the most promising technologies in human history, lithium-ion batteries (LIBs) have empowered our lives since their commercialization in 1991 by SONY®. However, all these applications need massive production ...
Designing Metallo-Supramolecular Assemblies for Biomimetic Catalysis and Environmental Sustainability
Molecular self-assembly is ubiquitous in nature and plays a vital role in the emergence and maintenance of life. For example, DNA strands self-assemble into a double helix that stores genetic information. Likewise, ...
Synergistic Exploration of Oxide Cathode Materials for Potassium-ion Batteries
Since their inception by Sony® in 1991, Li-ion batteries have become dominant in various energy storage applications. However, the ever-growing energy demand coupled with sparsely distributed lithium resources provide ...
Phosphate-based Mixed Polyanionic Positive Insertion Materials for Energy Storage Applications
Mixed polyanionic insertion materials offer a rich treasure house to develop robust cathode
insertion materials having a desirable combination of chemical and thermal stability, as well as tuneable redox voltage and ...
Insights into Structure-Property Relationships via First Principles and Machine Learning Approaches
The increasing concerns about a sustainable future demand accelerated design and development of new materials with enhanced properties. The process of material development immensely depends on the structure-to-property ...
Electron Microscopy Investigations on Solution Grown Stannous Oxide Nanosheets
In this thesis, motivated by the possibility of studying rich scientific phenomena using morphology controlled single crystals, experimental observation of new features in the growth and structure of layered oxide materials ...
Accelerated Search of Catalysts Using Density Functional Theory and Machine Learning
The need for clean and renewable energy resources has propelled the interest in designing new catalysts producing energy from renewable resources and alternate cleaner fuels such as hydrogen, methane, ammonia, ethylene, ...
Computational Modeling of two Dimensional Heterostructures for Optoelectronic and Catalytic Applications
Two-dimensional van der Waals (2D-vdW) materials have attracted significant attention for their unique and excellent properties. The properties of the 2D-vdW materials can be precisely engineered using various techniques ...
Fabrication, micro-computed tomography based quantitative 3D microstructure evaluation of 3D printed bioceramic scaffolds and FE modelling of biomedical implant prototypes
In summary, this thesis provides the following outcomes:
a) Formulation of novel powder-binder combination for 3D powder printing of
resorbable bone-tissue scaffold. b) The effect of post-processing approach on
the macro ...