Search for dissertations about: "Rajeev Ahuja"
Showing result 11 - 15 of 38 swedish dissertations containing the words Rajeev Ahuja.
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11. Metal Hydrogen Interaction and Structural Characterization of Amorphous Materials from first principles
Abstract : In this thesis, first-principles calculations based on density functional theory have been employed to investigate metal hydrogen interaction in transition, p-block and rare earth metals. Furthermore, the accuracy of the stochastic quenching method was tested in describing the structure of amorphous Fe(1-x)Zrx. READ MORE
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12. First-Principles Studies of Materials Properties : Pressure-Induced Phase Transitions & Functional Materials
Abstract : This thesis presents the first-principles studies of materials properties within the framework of the density functional theory (DFT). The thesis constitutes three main parts, i. e., pressure-induced phase transitions in solids, data-storage and clean-energy materials. READ MORE
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13. Ab initio Lattice Dynamics : Hydrogen-dense and Other Materials
Abstract : This thesis presents a theoretical study of materials under high pressure using ab initio lattice dynamics based on density functional theory and density functional perturbation theory using both super-cell and linear response approach. Ab initio lattice dynamics using super-cell approach is applied to compare our theoretical predictions with experimental findings. READ MORE
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14. Studies of Material Properties using Ab Initio and Classical Molecular Dynamics
Abstract : In this thesis, material properties have been examined under extreme conditions in computer-based calculations.The research on iron (Fe), nickel (Ni), and ferropericlase (Mg1-xFexO) are not only important for our understanding of the Earth, but also for an improved knowledge of these materials per se. READ MORE
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15. Computational Studies of Nanotube Growth, Nanoclusters and Cathode Materials for Batteries
Abstract : Density functional theory has been used to investigate cathode materials for rechargeable batteries, carbon nanotube interactions with catalyst particles and transition metal catalyzed hydrogen release in magnesium hydride nanoclusters. An effort has been made to the understand structural and electrochemical properties of lithium iron silicate (Li2FeSiO4) and its manganese-doped analogue. READ MORE