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Faculty of Science

 

Recent Submissions

  • Airola, KonstaPetteri (2022)
    Aluminium nitride is a piezoelectric material commonly used in piezoelectric microelectromechanical systems (MEMS) in the form of thin films deposited by sputtering. AlN-based devices are found in wireless electronics in the form of acoustic filters, but they also have prospective applications in a wide variety of sensor systems. To enhance the piezoelectric properties of AlN, some of the Al can be replaced with scandium, which is required for next-generation devices. However, addition of Sc makes both the deposition and patterning of the film more difficult. This work focuses on patterning of AlN and Sc0.2Al0.8N thin films with wet etching. Both materials are etched anisotropically, which in theory enables etching the materials with little deviation from the mask dimensions. However, in practise, undercutting at the mask edges occurs easily making the structures narrower compared to the etch mask. This work investigates and compares the mechanisms and etch rates of AlN and Sc0.2Al0.8N. Tetramethyl ammonium hydroxide was mostly used for etching, but also H3PO4 and H2SO4 were tested. Addition of 20 atom-% Sc lowered the etch rate of the material and resulted in more undercutting. The causes behind mask undercutting were examined by using 11 differently deposited etch masks, and the undercutting was minimized by optimizing the mask deposition, using thermal annealing, and optimizing the etching temperature. Finally, the work identifies and discusses the relevant factors in depositing and patterning the AlN, ScxAl1-xN and mask films.
  • De Meulder (2022)
    Amorphous metal oxides have proven to deform in a plastic manner at microscopic scale. In this study the plastic deformation and elastic properties of amorphous metal oxides are studied at microscopic scale using classical molecular dynamics simulations. Amorphous solids differ from crystalline solids by not having a regular lattice nor long range order. In this study the amorphous materials were created in simulations by melt-quenching. The glass transition temperature (Tg) depends on the material and cooling rate. The effect of cooling rate was studied with aluminiumoxide (Al2O3) by creating a simulation cell of 115 200 atoms and melt-quenching it with cooling rates of 1011 , 1012 and 1013 K/s. It was observed that faster cooling rates yield higher Tg. The Al2O3 was cooled to 300 K and 50 K after which the material was stretched. The stress-strain curve of the material showed that samples with higher Tg deforms in plastic manner with smaller stresses. The system stretched at 50 K had higher ultimate tensile strength than the system stretched at 300 K and thus confirming the hypothesis proposed by Frankberg about activating plastic flow with work. In order to see if the plastic phenomena can be generalized to other amorphous metal oxides the tensile simulation was performed also with a-Ga2O3 by creating a simulation cell of 105 000 atoms, melt-quenching it and then stretching. Due to the lack of parameters for Buckingham potential these parameters were fitted with GULP using the elastic properties and crystalline structure of Ga2O3. The elastic properties of Ga2O3 with the fitted potential parameters agreed very well with the literature values. The elongated a-Ga2O3 behaved in a very similar fashion compared to a-Al2O3 cooled with the same cooling rate. Further work is needed to establish the Buckingham potential parameters of a-Ga2O3 by experimen tal work. The potential can also be developed further by using the elastic constants and structures of amorphous a-Ga2O3 in the fitting process, although the potential shows already very promising results.
  • Koitermaa, Roni (2022)
    The complex physical mechanisms involved in the formation of vacuum arcs have been of interest for many decades. Vacuum arcs are relevant in many engineering disciplines, but the physics behind them is not yet fully understood. In recent years, there have been many experimental and computational studies focused on understanding aspects of vacuum arcs. This thesis focuses on further development of a simulation model to describe the physical processes starting from electron emission and leading to the formation of an ionized plasma. The FEMOCS code is extended to include plasma simulation based on previous work on ArcPIC. Emission of electrons and heating of the cathode is simulated using the finite element method, while plasma simulation is performed using the particle-in-cell method. We add evaporation of neutral atoms from the cathode, as well as ionization processes for multiple species of ions. Monte Carlo collisions for elastic, Coulomb, impact ionization, charge exchange and recombination collisions between particles are added. Direct field ionization of neutrals is included to account for ionization at high electric fields. A dynamic weighting scheme is described for adjusting superparticle weights during the simulation. Ion bombardment effects such as bombardment heating and sputtering are added to account for additional supply of neutrals resulting from energetic ions accelerated by the electric field. Finally, we add a circuit model for coupling to an external circuit. A static nanotip is simulated with different parameters to study local field thresholds leading to thermal runaway. We find that our simulations agree with experimental results. The most significant interactions contributing to initial formation of vacuum arcs are identified. We find most neutrals are created via evaporation rather than sputtering. The most important collision for plasma formation is impact ionization of neutrals into Cu+ ions, while higher-order ions are found to play a lesser role. Direct field ionization of neutrals is also found to be significant at high fields on the order of 10 GV/m.
  • Djurabekova, Amina (2022)
    Energy is an essential input for any non-spontaneous mechanism. In biological organisms, the process of producing energy currency, adenosine triphosphate, is called cellular respiration. It is made of three smaller steps, out of which the last one is oxidative phosphorylation that is responsible for the largest production of adenosine triphosphate molecules in the whole process. Oxidative phosphorylation is performed by the electron transport chain made of five protein complexes, named respiratory complex I-V. Complex I is the first and largest protein complex in the electron transport chain, and it is the least understood. Its primary function is to transfer electrons from nicotinamide adenine dinucleotide to ubiquinone, which is coupled to the pumping of four protons across the mitochondrial inner membrane. Although the overall reaction of complex I is understood, the intricate detail of the mechanism is still largely unknown. There is significance in the details because there are numerous point mutations, which have been strongly correlated with neurogenerative diseases, such as Leigh’s syndrome, and aging. Therefore, a more thorough understanding of its mechanism can give insight into potential target drug development. Complex I is made of 14 highly conserved subunits that can be found in most species that use the electron transport chain. They create an L-shape, where seven subunits are embedded in the inner membrane, the membrane domain, and the others are floating in the mitochondrial matrix, the peripheral arm. In mitochondrial complex I, however, there are in addition around 30 accessory subunits. It has been previously thought that the main mechanism is conducted by the 14 subunits that are found in all species. However, in the past couple of years, it has been shown that accessory subunits can play an important role in the mechanism of mitochondrial complex I. The work presented in this thesis uses a multiscale computational approach to study the effect of three mutations, F89A, Y43A and L42A, from an accessory subunit LYRM6 on the function of complex I. Previous experiments demonstrated that the mutations decreased the overall activity of complex I by 76-86 %. The LYRM6 subunit is located at the pivot of the membrane and periplasmic domains. The results of this study show that the point mutations have a long-range effect on the conformations of three loops from three conserved subunits in this region. The shift in the loop dynamics causes a drop in water occupancy. The observed water pathway is tested for the capability of proton transfer. The findings are demonstrated with the help of molecular dynamics and quantum mechanics/molecular mechanics simulations.
  • Mäkinen, Joni (2022)
    Nonlinear acoustic and electric effects for the purposes of fluid and fluid-fluid interface manipulation find many applications in the literature. Some examples include: electrospinning, electrospraying, ultrasonic sonoreactors, acoustic drop sampling and microfluidic particle manipulation via acoustic streaming. Ultrasound-enhanced electrospinning (USES) is one application in which both an acoustic and an electric field deform the surface of an aqueous polymer solution in order to achieve electrospinning of nanofibers. In this thesis, the nonlinear physics involved in USES are reviewed and applied to a finite element method based model of the system. This work builds on my previous publication on acoustic fountain formation and subsequent electrostatic deformation of a liquid-air interface in USES by also considering the effects of acoustic streaming. Results for acoustic streaming near a liquid-air interface in a case where the acoustic field is also focused around the interface are studied with simulations and compared against experiments. The results display an intricate balance of the shape and strength of the acoustic streaming field as the liquid-air interface simultaneously deforms. This even leads to situations where the streaming field could completely change direction. Finally, simulation predictions for acoustic streaming, fountain formation and electrostatic deformation of liquid-air interface in the USES set-up in its standard configuration are given. This simulation predicts a very weak acoustic streaming field and a smaller contribution from the electric field, compared to the acoustic field, on the interface forces. This implies that in the simulated configuration, the electric field serves more as force to pull the acoustic fountain a bit more in order for the acoustic field to find its new balance and exert an even stronger force than it was able to by itself. The simulation also indicates that for the robust and reproducible operation of USES, and possibly for the resulting nanofibers, one needs to have precise control of the process parameters, acoustic field and surface level, due to the complex nature of the fountain formation.