Ab initiocalculation based on density function theory (DFT) is an accu-rate and efficient method for modelling material properties. It is performedby solving the Shrödinger equations with a few assumptions to obtain thephysical properties of the system. It is very computational demanding whendealing with large systems or long-time simulations. Developing empiricalpotentials on the basis ofab initiocalculations on smaller systems is a possi-ble way to solve this problem. The empirical potentials will benefit from theaccuracy ofab initiosimulations and can facilitate applications to large sys-tems and long-time simulations. In this thesis, we have performed two studiesregarding fitting empirical potentials: one is fitting an empirical Sutton-Chenpotential based onab initiosimulations for iron under extreme conditionsand the other one is fitting an improved Finnis-Sinclair potential for ternaryV-Ti-Cr alloy.In the first part, we focus on fitting a Sutton-Chen potential for solid Feunder the Earth’s inner core condition. Based onab initiomolecular dynam-ics (MD) simulation results, the Sutton-Chen potential is fitted to energies ofthe configurations obtained fromab initioMD simulations at the pressure of360 GPa and temperature of 6000 K. The method applied for the fitting isthe Particle Swarm Optimization (PSO) algorithm. The Sutton-Chen poten-tial can reproduce theab initioenergies with an error of 6.2 meV/atom. Setas the same withab initioMD simulations, classical MD using Sutton-Chenpotential can obtain the consistent results with those fromab initioMD sim-ulations at the pressure of 360 GPa and temperature of 6000 K. In order toexplore the size effect on the results, we extend the classical MD to large-sizesystems (from 1024 atoms to 65536 atoms). We also extend the temperaturerange to see the temperature effect on the results.In the second part, we develop an improved Finnis-Sinclair (IFS) potentialfor ternary V-Ti-Cr alloys. The interaction parameters of V-V, Ti-Ti andCr-Cr are fitted to the experimental lattice constants, cohesive energies andelastic constants. The binary alloy potential parameters are obtained byconstructing 3 binary alloy models (V15Ti, V15Cr, V8Ti8) and fitting to theirtheoretical lattice constants, cohesive energies and elastic constants. Finally,the IFS potential is successfully used to calculate mechanical properties andthe monovacancy formation energy in V-Ti-Cr alloy. It is also applied toinvestigate the composition effect on the mechanical properties of ternaryV-Ti-Cr alloys. / <p>QC 20160815</p>

This licentiate thesis deals with the electronic and geometrical properties of metal-semiconductor and organic-semiconductor interfaces investigated by photoelectron spectroscopy and scanning tunneling microscopy. First in line is the Co-InAs interface (metal-semiconductor) where it is found that Co is reactive and upon adsorption and thermal treatment it alloys with the indium of the substrate to form metallic islands, about 20 nm in diameter. The resulting broken bonds causes As entities to form which are loosely bond to the surface and evaporate upon thermal treatment. Thus, the adsorption of Co results in a rough interface. Secondly the metal-free phthalocyanine (H2PC) - titanium dioxide interface (organic-semiconductor) is investigated. Here it is found that the organic molecules arrange themselves along the substrate rows upon thermal treatment. The interaction with the TiO2 is mainly with the valence Π-electrons in the molecule causing a relatively strong bond, but this interaction is short range as the second layer of molecules retains their molecular character. This results in an ordered adsorption but limited mobility of the molecules on the surface prohibiting well ordered close packed layers. Furthermore, the hydrogen atoms inside the cyclic molecule leave the central void upon thermal treatment. The third case is the H2PC-InAs/InSb interface (organic-semiconductor). Here ordered overlayer growth is found on both substrates where the molecules are preferentially adsorbed on the In rows in the [110] direction forming one-dimensional chains. The InSb-H2PC interface is found to be weakly interacting and the bulk-like molecular character is retained upon both adsorption and thermal treatment. On the InAs-H2PC interface, however, the interaction is stronger. The molecules are more affected by the surface bond and this effect stretches up a few monolayers in the film after annealing. / QC 20101122

This thesis is dealing with simulation of polycrystalline materials underthe conditions of anisotropic pressure and temperature. Work has been carriedout in three steps:ˆ Research of the inuence of point defects and grain boundaries on theprocess of melting. The inuence of defects' concentration, grain sizeand lattice direction mismatch on the superheating temperature wasstudied.ˆ Investigation of the boundaries of application of the metadynamics methodto the simple atomic model with Buckingham interaction. The solidsolidphase transition, where one of the phases has temperature inducedstability was conrmed. We found the optimal size of simulation boxto study the solid-solid phase transitions using the metadynamics technique.ˆ A model of polycrystalline materials based on macroscopic approximationwas formulated. This model was applied to the model of the polycrystallinematerial using cellular automata. Using this approximationthe eect of anisotropic stress caused by anisotropic heating was studied. / <p>QC 20140611</p>

The Scanning Tunneling Microscope (STM) was invented by Gerd Binnig and Heinrich Rohrer and gave them the Nobel Prize in Physics 1986. STM can give us atomic resolution of a surface by applying a voltage between a very sharp tip (STM-tip) and the surface of a material that we want to examine. The STM-tip is moving over the surface and a computer is collecting the tunnel current in every single point to create a digital image. This diploma work is focused on the preparation of the STM-tip. The preparation method that is used is electrochemical etching of a tungsten wire. The sharper the STM-tip is the better resolution in the STM images we can get. With the purpose to get as sharp tip as possible and with a well-defined geometry, we prepared several tips by systematically varying the etching parameters such as voltage, current, concentration and wire length. A new method has been tested to minimize the oxidation on the surface and finally the tips were characterized with scanning electron microscope (SEM).

This thesis presents a first principle approach to model helium diffusionand retention in molybdenum. Results from electron structure calculations within the framework of density functional theory are used to assess parameters in a rate theory model. The model is used to reproduce experimental desorption spectra, which, to a large degree of accuracy, coincide with experimental data in temperature regions relevant for nuclear fuel applications. The models indicate that produced helium will diffuse out into the fuel pin during operation. However, some helium will be trapped in molybdenum vacancies. The amount of trapped helium will largely depend on the fuel operational temperature. Data presented in the thesis is a first step towards a self consistent dataset of first principle data on helium diffusion in CERMET fuel, one candidate fuel suggested for transmutation of nuclear waste. To realise the use of CERMET fuel, modelling of fuel performance is essential, and to accomplish this, the understanding of helium diffusion and retention in molybdenum is one important aspect.

This Licentiate thesis summarizes the work carried out by the author the years 2004 to 2008 at the University of Iceland and the Royal Institute of Technology (KTH) in Sweden. The aim of the project was to investigate the structure of sapphire (alpha-Al2O3) surfaces, both for pure scientific reasons and also for potential use as substrate for GaN-growth by molecular beam epitaxy. More generally the thesis describes some surface science methods used for investigating the substrates; the general physical back ground, the experi- mental implementation and what information they can give. The described techniques are used for surface analysis on sapphire substrates which have been treated variously in order to optimize them for use as templates for epi- taxial growth of GaN or related III-V compounds. The thesis is based on three published papers. The first paper focuses on the formation a thin AlN layer on sapphire, which may act as a buffer layer for potential epitaxial growth of GaN or any related III-V materials. Two types of sapphire substrates (reconstructed and non- reconstructed) were exposed to ammonia resulting in the formation of AlN on the surface. The efficiency of the AlN formation (nitridation efficiency) for the two surfaces was then compared as a function of substrate temperature through photoelectron spectroscopy and low electron energy diffraction. The reconstructed surface showed a much higher nitridation efficiency than the non-reconstructed surface. In the second paper, the affect of different annealing processes on the sapphire morphology, and thus its capability to act as a template for GaN growth, was studied. Atomic force microscopy, X-ray diffraction analysis together with ellipsometry measurements showed that annealing in H2 ambient and subse- quent annealing at 1300 °C in O2 for 11 hours resulted in high quality and atomically flat sapphire surface suitable for III-V epitaxial growth. The third paper describes the effect of argon sputtering on cleaning GaN surfaces and the possibility of using indium as surfactant for establishing a clean and stoichiometric GaN surface, after such sputtering. Soft sputtering, followed by deposition of 2 ML of indium and subsequent annealing at around 500 °C resulted in a well ordered and clean GaN surface while hard sputtering introduced defects and incorporated both metallic gallium and indium in the surface.

This thesis presents results from numerical simulations of the Nernst effect dueto phase fluctuations in models of two-dimensional granular superconductors. Inaddition other transport properties, such as thermal conductivity and electrical re-sistivity are calculated. The models are based on a phase only description withLangevin or resistively and capacitively shunted Josephson junction (RCSJ) dy-namics, generalized to be valid for any type of two-dimensional lattice structure.All transport coefficients are evaluated from equilibrium correlation functions usingKubo formulas. In Paper I, anomalous sign reversals of the Nernst signal eN , corresponding tovortex motion from colder to hotter regions, are observed. These are attributedto geometric frustration effects close to magnetic fields commensurate with theunderlying lattice structure. The effect is seen also in systems with moderategeometric disorder, and should thus be possible to observe in real two-dimensionalgranular superconductors or Josephson junction arrays. Paper II presents two different derivations of an expression for the heat current inLangevin and RCSJ dynamics. The resulting expression is through our simulationsseen to obey the required Onsager relation, as well as giving consistent resultswhen calculating κ and eN via Kubo formulas and through the responses to anapplied temperature gradient. In zero magnetic field and at low-temperatures, thecontribution to the thermal conductivity κ in RCSJ dynamics is calculated usinga spin-wave approximation, and is shown to be independent of temperature anddiverge logarithmically with system size. At higher temperatures, κ shows a non-monotonic temperature dependence. In zero magnetic field κ has a anomalouslogarithmic size dependence also in this regime. The off-diagonal component ofthe thermoelectric tensor αxy is calculated and displays the very same ∼1/T dependence at low temperatures predicted from calculations based on Gaussiansuperconducting fluctuations.

Graphene is one of the most popular new materials both in the academic and private sectors. Its striking properties allow for radical redesigns of many electronic or storage devices. In this report, first, a brief theoretical description of graphene’s band structure is given using the tight/binding method, along with its unique properties. The principal objective is to explore how such electrical properties lead to spintronics applications. In graphene, due to low spin-orbit coupling, exceptional spin transport is observable. Hence, a practical introduction to some electrical and magnetic measurements on spin-valve devices is followed by some experimental results. In addition, key electrical properties of graphene such as sheet resistance, mobility, and Dirac point are calculated.

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