This thesis summarizes interrelated simulation studies of three different physical phenomena. The three topics are: simulation of work hardening of materials using dislocation dynamics, investigation of anomalous diffusion in supercooled liquids using molecular dynamics,and kinetic Monte-Carlo simulation of annealing of radiation damaged materials. All three topics require special algorithms in order to enable physically relevant simulations. The author's contributionconsists of development, implementation, and optimization of these algorithms, as well as interpretation of simulation results. / QC 20100805

Two-dimensional layered materials, namely monolayer hexagonal boron nitride and graphene were grown by CVD on various transition metals. The physical and chemical properties of these systems were characterized systematically using synchrotron-based spectroscopic techniques, scanning tunneling microscopy and low energy electron diffraction. It is learned that the overlayer–substrate interaction is caused by the overlayer π–substrate d band hybridization. The physical properties of these overlayers depend on the strength of interaction and the degree of lattice matching at the interface. The strength of interaction between the boron nitride and graphene overlayers and the transition metal substrates is increasing from Pt(111)–Ir(111)–Rh(111)–Ru(0001). For overlayers adsorbed on Rh and Ru, the interplay between these two parameters can result in corrugation of the overlayer, i.e. a surface with bonding and non-bonding areas. The amplitude of corrugation is increasing with the strength of interfacial interaction. The corrugated BN overlayer (BN nanomesh) was used as a template for the growth of two-dimensional and highly dispersive Au nanoparticles. In addition, the inert BN nanomesh was used as a substrate for the deposition of pentacene molecules that conform to the corrugated surface while preserving the herringbone crystal structure. The coadsorption of oxygen and Co clusters on the nanomesh was investigated. Oxygen was utilized to lower the Co surface energy, i.e. to prevent Co agglomeration. It is observed that the smaller Co clusters intercalate through the BN overlayer upon soft annealing. Beside the surface structure, the substrate induced surface reactivity of the MG overlayer was employed to promote the hydrogenation of graphene on Pt, Ir and Ni. The graphene layer adsorbed on Pt and Ir shows higher H uptake than MG/Ni. Furthermore the uptake increases with the size of the bonded graphene. The small H uptake for MG/Ni was attributed to the electron localization in the C-Ni bonds.

This thesis is a study of the static and dynamic behavior of the magne-tization in spin-flop bi-layers, which consist of two soft ferromagnetic layerscoupled by dipolar forces through a thin nonmagnetic spacer. The focus ofthe work is three fold: collective spin dynamics in the anti-parallel groundstate; resonant switching in the presence of thermal agitation; and static anddynamic behavior of the system in the vortex-pair state, with a particularemphasis on the interlayer core-core interaction. Two collective spin-flop resonance modes are observed and interpreted asacoustical and optical spin precessions, in which the moments of the two lay-ers oscillate in phase and out of phase, respectively. An analytical macrospinmodel is developed to analyze the experimental results and is found to ac-curately predict the resonance frequencies and their field dependence in thelow-field anti-parallel state and the high-field near saturated state. A micro-magnetic model is developed and successfully explains the static and dynamicbehavior of the system in the entire field range, including the C- and S-typespin-perturbed scissor state of the bi-layer at intermediate fields. The optical spin-flop resonance at 3-4 GHz is used to demonstrate resonantswitching in the system, in the range of the applied field where quasi-staticswitching is forbidden. An off-axis field of relatively small amplitude canexcite large-angle scissor-like oscillations at the optical resonance frequency,which can result in a full 180-degree reversal, with the two moments switchingpast each other into the mirror anti-parallel state. It is found that the switch-ing probability increases with increasing the duration of the microwave fieldpulse, which shows that the resonant switching process is affected by thermalagitation. Micromagnetic modeling incorporating the effect of temperature isperformed and is in good agreement with the experimental results. Vortex pair states in spin-flop bi-layers are produced using high amplitudefield pulses near the optical spin resonance in the system. The stable vortex-pair states, 16 in total, of which 4 sub-classes are non-degenerate in energy, areidentified and investigated using static and dynamic applied fields. For AP-chirality vortex-pair states, the system can be studied while the two vortexcores are coupled and decoupled in a single field sweep. It is found thatthe dynamics of the AP-chirality vortex pairs is critically determined by thepolarizations of the two vortex cores and the resulting attractive or repulsivecore-core interaction. The measured spin resonance modes in the system areinterpreted as gyrational, rotational, and vibrational resonances with the helpof the analytical and micromagnetic models developed herein. A significant effort during this project was made to build two instrumentsfor surface and transport characterization of magnetic nanostructures: a high-current Scanning Tunneling Microscope for studying transport in magneticpoint contacts, and a Current In Plane Tunneling instrument for characteriz-ing unpatterned magnetic tunnel junctions. The design and implementationof the instruments as well as the test data are presented. / QC 20101209

Monoatomic chain formation for Ag, Au, Pd and Pt has been investigated using a model for the tip structure. First-principles calculations, mostly spin polarized, were performed within the framework of the Density Functional theory. Results are presented and discussed on the basis of the electronic structure. Tendencies for chain formation were noted for Ag, Au and Pt.

The purpose of this master thesis is to investigate theoretically the influence of a nanomagnet on the Josephson effect displayed by phase biased point contacts consisting of topological superconductors. The device is modeled using the nonequilibrium Keldysh Green’s function technique. First, the Gor’kov Green’s functions are calculated. From these Green’s functions, the quasi-classical ones, relevant for energies around the Fermi energy, are obtained. Transport properties such as charge currents are calculated and analyzed in terms of the junction’s density of states displaying Andreev and Majorana states. The combination of the nanomagnet coupling and the spin-momentum locking of the topological superconductors generates a magneto-electric effect causing the supercurrent to depend strongly on the nanomagnet’s direction.

8-band k.p theory was applied to bulk GaN and InN. The optical transitionintensity was computed and results show > 80-90% degree of polarization inthe direction of compression. Polarization switching is observed when strainwas reversed from compressive to tensile. 6 band k.p theory was used tostudy InGaN quantum dot/GaN elliptical pyramid structures. The opticaltransition intensity was calculated for different elongations of the pyramid.Elongation of the pyramid gives rise to a small polarization in the directionof the pyramid elongation. The optical transition intensity was calculatedfor elongated quantum dots and was strongly in uencing the polarization inthe direction of the quantum dot elongation, with a degree of polarization of >90%.

Today’s society is currently performing an exit from fossilfuel energy sources. The change to sustainable alternativesrequires inexpensive and environmentally friendly energy storagedevices. However, most current devices contain expensive,rare or toxic materials. These materials must be replaced bylow-cost, abundant, nontoxic components.In this thesis, I suggest the production of paper-based electricdouble-layer capacitors (EDLCs) to meet the demand oflow-cost energy storage devices that provide high power density.To fulfill the requirements of sustainable and environmentallyfriendly devices, production of EDLCs that consist of paper,graphite and saltwater is proposed. Paper can be used as aseparator between the electrodes and as a substrate for theelectrodes. Graphite is suited for use as an active material in theelectrodes, and saltwater can be employed as an electrolyte.Westudied and developed different methods for the productionof nanographite and graphene from graphite. Composites containingthese materials and similar advanced carbon materialshave been tested as electrode materials in EDLCs. I suggest theuse of cellulose nanofibers (CNFs) or microfibrillated cellulose(MFC) as a binder in the electrodes. In addition to improvedmechanical stability, the nanocellulose improved the stabilityof graphite dispersions and the electrical performance of theelectrodes. The influence of the cellulose quality on the electricalproperties of the electrodes and EDLCs was investigated.The results showed that the finest nanocellulose quality is notthe best choice for EDLC electrodes; MFC is recommended forthis application instead. The results also demonstrated thatthe capacitance of EDLCs can be increased if the electrodemasses are adjusted according to the size of the electrolyte ions.Moreover, we investigated the issue of high contact resistancesat the interface between porous carbon electrodes and metalcurrent collectors. To reduce the contact resistance, graphitefoil can be used as a current collector instead of metal foils.Using the suggested low-cost materials, production methodsand conceptual improvements, it is possible to reduce the material costs by more than 90% in comparison with commercialunits. This confirms that paper-based EDLCs are apromising alternative to conventional EDLCs. Our findings andadditional research can be expected to substantially supportthe design and commercialization of sustainable EDLCs andother green energy technologies. / I dagens samhälle pågår en omställning från användning avfossila energikällor till förnybara alternativ. Denna förändringkräver miljövänliga och kostnadseffektiva elektriska energilagringsenheterför att möjliggöra en kontinuerlig energileverans.Dagens energilagringsenheter innehåller ofta dyra, sällsyntaeller giftiga material som behöver bytas ut för att nå hållbaralösningar.I denna avhandling föreslås att tillverka pappersbaseradesuperkondensatorer som möter kraven för kostnadseffektivaelektriska energilagrare med hög effekttäthet. För att nå kravenpå miljömässigt hållbara enheter föreslås användning avendast papper, grafit och saltvatten. Papper kan användas somseparator mellan elektroder likväl som substrat vid elektrodbestrykning.Grafit kan användas som aktivt elektrodmaterialoch saltvatten fungerar som elektrolyt. Olika metoder har härutvecklats för att producera nanografit och grafen från grafit.Dessa material har tillsammans med liknande, kommersiellt tillgängliga,avancerade kolmaterial testats i elektrodkompositerför superkondensatorer. Som bindemedel i dessa kompositerföreslås nanofibrillerad eller mikrofibrillerad cellulosa. Jaghar demonstrerat att nanocellulosa ökar dispersionsstabilitetensamt förbättrar den mekaniska stabiliteten och dom elektriskaegenskaperna i elektroderna. Hur cellulosans kvalitet påverkarelektroderna har undersökts och visar att den finaste kvaliteteninte är det bästa valet för superkondensatorer, istället rekommenderasmikrofibrillerad cellulosa. Utöver detta demonstrerasmöjligheten att öka superkondensatorernas kapacitans genomatt balansera elektrodernas massa med hänsyn till jonernasstorlek i elektrolyten. I avhandlingen diskuteras även svårigheternamed hög kontaktresistans i gränssnittet mellan porösakolstrukturer och metallfolie och hur detta kan undvikas omgrafitfolie används som kontakt.Genom att använda de material, produktionstekniker ochkonceptförbättringar som föreslås i avhandlingen är det möjligtatt reducera materialkostnaderna med mer än 90% i jämförelsemed kommersiella superkondensatorer. Detta bekräftar att pappersbaserade superkondensatorer är ett lovande alternativoch våra resultat tillsammans med vidare utveckling harstor potential att stödja övergången till miljömässigt hållbarasuperkondensatorer och annan grön energiteknik. / <p>Vid tidpunkten för disputationen var följande delarbeten opublicerade: delarbete 6 inskickat.</p><p>At the time of the doctoral defence the following papers were unpublished: paper 6 submitted.</p>

The main body of this thesis describes how to calculate scanning tunneling microscopy (STM) images from first-principles methods. The theory is based on localized orbital density functional theory (DFT), whose limitations for large-vacuum STM models are resolved by propagating localized-basis wave functions close to the surface into the vacuum region in real space. A finite difference approximation is used to define the vacuum Hamiltonian, from which accurate vacuum wave functions are calculated using equations based on standard single-particle Green’s function techniques, and ultimately used to compute the conductance. By averaging over the lateral reciprocal space, the theory is compared to a series of high-quality experiments in the low- bias limit, concerning copper surfaces with adsorbed carbon monoxide (CO) species and adsorbate atoms, scanned by pure and CO-functionalized copper tips. The theory compares well to the experiments, and allows for further insights into the elastic tunneling regime. A second significant project in this thesis concerns first-principles calculations of a simple chemical reaction of a hydroxyl (oxygen-deuterium) monomer adsorbed on a copper surface. The reaction mechanism is provided by tunneling electrons that, via a finite electron-vibration coupling, trigger the deuterium atom to flip between two nearly identical configurational states along a frustrated rotational motion. The theory suggests that the reaction primarily occurs via nuclear tunneling for the deuterium atom through the estimated reaction barrier, and that over-barrier ladder climbing processes are unlikely.

No description available.

Multi-component coatings and high entropy alloys have in recent years attracted great interest for research, since they have shown to exhibit properties greater than the com- ponents of their parts. Today’s climate challenges requires transitioning from fossil fuels to renewable energy sources which demands use of new technology and new innovations. The hydrogen fuel cell is a technology which produces no carbon emissions, and the drive for innovation has led researchers to apply multi-component (high entropy alloys) coatings to invent the next generation hydrogen fuel cells and help the transition to renewable energy sources. This thesis has investigated the process-structure-property relationships of four deposi- tion growth parameters: target current (Itarget), argon pressure (PAr). substrate bias (Vsubstrate) and deposition time (tdeposition) on TiNbZrTa-coatings, grown by magnetron sputtering using an industrial deposition system. The range of the parameters have been: Itarget from 2.5 to 6 A, PAr from 1 to 17 mTorr, Vsubstrate from 30 to 200 V and tdeposition from 3.6 to 12 minutes (depending on Itarget). Coatings have been grown on Si (001) and stainless steel 304 and 316L substrates. The coating microstructure was analyzed by X-ray diffraction and electron microscopy. The results have yielded that all coatings are equimolar and that the coatings exhibit three different morphologies, two different topologies and two different corresponding structures. The different morphologies are wave, coarse columnar and fine columnar morphology. The two topologies are nodular and dune surface topology. The two different structures are a solid solution BCC (110) phase and an amorphous or nanocrystalline phase. The results indicate that parameters affecting the temperature of the substrate (Tsubstrate) is the prime decider for the final morphology of the coatings. High Itarget and Vsubstrate, low PAr and long tdeposition all increases Tsubstrate and results in a coating which exhibits a fine columnar morphology, dune topology and a solid solution BCC phase. These types of coatings have also proven to have improved corrosion resistance compared to the other type of coatings seen in this thesis. The other kind of coating is grown with low Itarget and Vsubstrate, high PAr and short tdeposition, which causes minimal increase of Tsubstrate. These growth parameters result in a coating with coarse columnar morphology, nodular topology and amorphous or nanocrystalline phase, with less corrosion resistance. / FunMat II