Multiscale study on hydrogen mobility in metallic fusion divertor material

For achieving efficient fusion energy production, the plasma-facing wall materials of the fusion reactor should ensure long time operation. In the next step fusion device, ITER, the first wall region facing the highest heat and particle load, i.e. the divertor area, will mainly consist of tiles based on tungsten. During the reactor operation, the tungsten material is slowly but inevitably saturated with tritium. Tritium is the relatively short-lived hydrogen isotope used in the fusion reaction. The amount of tritium retained in the wall materials should be minimized and its recycling back to the plasma must be unrestrained, otherwise it cannot be used for fueling the plasma. A very expensive and thus economically not viable solution is to replace the first walls quite often. A better solution is to heat the walls to temperatures where tritium is released. Unfortunately, the exact mechanisms of hydrogen release in tungsten are not known. In this thesis both experimental and computational methods have been used for studying the release and retention of hydrogen in tungsten. The experimental work consists of hydrogen implantations into pure polycrystalline tungsten, the determination of the hydrogen concentrations using ion beam analyses (IBA) and monitoring the out-diffused hydrogen gas with thermodesorption spectrometry (TDS) as the tungsten samples are heated at elevated temperatures. Combining IBA methods with TDS, the retained amount of hydrogen is obtained as well as the temperatures needed for the hydrogen release. With computational methods the hydrogen-defect interactions and implantation-induced irradiation damage can be examined at the atomic level. The method of multiscale modelling combines the results obtained from computational methodologies applicable at different length and time scales. Electron density functional theory calculations were used for determining the energetics of the elementary processes of hydrogen in tungsten, such as diffusivity and trapping to vacancies and surfaces. Results from the energetics of pure tungsten defects were used in the development of an classical bond-order potential for describing the tungsten defects to be used in molecular dynamics simulations. The developed potential was utilized in determination of the defect clustering and annihilation properties. These results were further employed in binary collision and rate theory calculations to determine the evolution of large defect clusters that trap hydrogen in the course of implantation. The computational results for the defect and trapped hydrogen concentrations were successfully compared with the experimental results. With the aforedescribed multiscale analysis the experimental results within this thesis and found in the literature were explained both quantitatively and qualitatively.

Rolling tachyons, random matrices, and Coulomb gas thermodynamics

Time-dependent backgrounds in string theory provide a natural testing ground for physics concerning dynamical phenomena which cannot be reliably addressed in usual quantum field theories and cosmology. A good, tractable example to study is the rolling tachyon background, which describes the decay of an unstable brane in bosonic and supersymmetric Type II string theories. In this thesis I use boundary conformal field theory along with random matrix theory and Coulomb gas thermodynamics techniques to study open and closed string scattering amplitudes off the decaying brane. The calculation of the simplest example, the tree-level amplitude of n open strings, would give us the emission rate of the open strings. However, even this has been unknown. I will organize the open string scattering computations in a more coherent manner and will argue how to make further progress.

Dark solitons in holographic superfluids

We construct dark soliton solutions in a holographic model of a relativistic superfluid. We study the length scales associated with the condensate and the charge density depletion, and find that the two scales differ by a non-trivial function of the chemical potential. By adjusting the chemical potential, we study the variation of the depletion of charge density at the interface.

Lattice density-functional theory on graphene

A density-functional approach on the hexagonal graphene lattice is developed using an exact numerical solution to the Hubbard model as the reference system. Both nearest-neighbour and up to third nearest-neighbour hoppings are considered and exchange-correlation potentials within the local density approximation are parameterized for both variants. The method is used to calculate the ground-state energy and density of graphene flakes and infinite graphene sheet. The results are found to agree with exact diagonalization for small systems, also if local impurities are present. In addition, correct ground-state spin is found in the case of large triangular and bowtie flakes out of the scope of exact diagonalization methods.

New computational approaches for inelastic x-ray scattering

Inelastic x-ray scattering spectroscopy is a versatile experimental technique for probing the electronic structure of materials. It provides a wealth of information on the sample's atomic-scale structure, but extracting this information from the experimental data can be challenging because there is no direct relation between the structure and the measured spectrum. Theoretical calculations can bridge this gap by explaining the structural origins of the spectral features. Reliable methods for modeling inelastic x-ray scattering require accurate electronic structure calculations. This work presents the development and implementation of new schemes for modeling the inelastic scattering of x-rays from non-periodic systems. The methods are based on density functional theory and are applicable for a wide variety of molecular materials. Applications are presented in this work for amorphous silicon monoxide and several gas phase systems. Valuable new information on their structure and properties could be extracted with the combination of experimental and computational methods.