Master of Science / Department of Physics / Uwe Thumm / In this work we studied the dynamics of deuterium molecules in intense laser fields both experimentally and theoretically. For studying the dynamics of the molecule on a time scale that is less than the period of the laser field (2.7 fs for 800 nm), an advanced experimental technique: COLTRIMS (cold target recoil ion momentum spectroscopy) was used. COLTRIMS allows studying the nuclear dynamics without using attosecond laser pulses. This thesis consists of two main parts. In the first part we deduced the angular dependence of the ionization probability of the molecule without aligning the molecules, by measuring the relative angle between a deuteron resulting from field dissociation and an emitted electron using electron-ion coincidence measurements with circularly polarized light in COLTRIMS. We found out that for 50 fs pulses (1850 nm wavelength and 2 x10[superscript]14 W/cm[superscript]2 intensity), D[subscript]2 molecules are 1.15 times more likely to be ionized when the laser field is parallel to the molecular axis than when the laser field is perpendicular. This result agreed perfectly with the result from our ab initio theoretical model and also with predictions of the molecular Ammosov-Delone-Krainov (mo-ADK) theory. In the second part of this work we calculated the time evolution of an initial nuclear wave packet in D[subscript]2[superscript]+ generated by the rapid ionization of D[subscript]2 by an ultra short laser pulse. We Fourier transformed the nuclear probability density with respect to the delay between the pump and probe pulses and obtained two-dimensional internuclear-distance-dependent power spectra which serve as a tool for visualizing and analyzing the nuclear dynamics in D[subscript]2[superscript]+ in an external laser field. We attempt to model realistic laser pulses, therefore in addition to the main spike of the pulse we include the Gaussian pedestal. The optimal laser parameters for observing field-induced bond softening and bond hardening in D[subscript]2[superscript]+ can be achieved by varying the intensity, wavelength, and duration of the probe-pulse pedestal. Despite the implicit “continuum wave” (infinite pulse length) assumption the validity of the “Floquet picture” is tested for the interpretation of short-pulse laser-molecule interactions.

Molecular dynamics techniques are used to explore metals at an atomic level. The focus of the studies is the effects of irradiation on a metallic system. Ion surface bombardment effects, bulk cascades and interaction with voids and bubbles in bulk are studied. In the first section a study of a copper <110> surface being bombarded by low energy argon ions is conducted. Molecular dynamics simulations were used to study the surface impact crater formation and the damage caused in the surrounding area. Another group had previously performed experimental measurements on the same system. The simulation data is compared to experiment, in order to validate the molecular dynamics technique. Additionally, information about the formation of the craters at time scales inaccessible to experiment can be gained. In the next section bulk radiation induced cascades in BCC iron are considered. Cascades of energy 1 keV, 2 keV, and 5 keV are initiated in the bulk of the material and the damage yields studied. Cascades are also studied in proximity to voids and helium bubbles in the bulk. The damage formation processes and damage yields in these cascades is analysed. A mechanism that allowed voids to be ballistically moved by the cascade was observed. To further explore this an object kinetic Monte Carlo model was written to simulate the effects of this motion on the diffusion of the voids. The final section is a study of transition metals as alloying elements in BCC iron. This system is of interest as it would be a model for various steels used in construction and shielding. A set of potentials describing iron with low concentrations of transition metals has previously been developed by a different group. These potentials were implemented in the molecular dynamics code. The equilibrium properties of various alloys are explored by implementing a Metropolis algorithm to minimise the Gibbs free energy of the system. Various binary and tertiary alloys are analysed and compared with experimental values in the literature. The attraction of the elements to voids present in the system is also studied.

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Extreme conditions allow us to reveal unusual material properties. At the same time an experimental approach is di-cult under such conditions. Capabilities of a theoretical approach based on simplied models are limited. This explainsa wide application of computer simulations at extreme conditions. My thesis is concerned with computer simulations undersuch a conditions. I address such problems as melting, solidsolid phase transitions, shockwave impact on material properties and chemical reactions under extreme conditions. We addressed these problems to facilitate simulations of phase transitions to provide some interpretation of experimental data andexplain enigmatic phenomena in interior of the Earth. / <p>QC 20160615</p>

published_or_final_version / abstract / Chemistry / Doctoral / Doctor of Philosophy

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