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In today's data-driven society, data holds immense value and is sought after across various domains, including the realm of science. Materials science, in particular, relies heavily on data acquisition and analysis to further advancements in the field. In this study, data for an alloy database is generated through high-throughput calculations, serving as a valuable resource for investigating the effects of vacancy concentration on the structural and mechanical properties of (TM)0.5Al0.5N1-x random alloys. The alloys, comprised of Ta or Nb (TM), exhibit promising potential for diverse applications such as cutting tool, electrical and optical devices, etc. To accurately represent the average behavior of real random alloys, special quasirandom structures (SQS) are utilized, and the short-range order (SRO) parameters are analyzed using the ATAT code. A two-level computational approach with different convergence criteria is used to investigate the influence of vacancy concentration on alloys. This approach utilizes the high throughput toolkit (httk) software package in conjunction with VASP calculations. The calculations are performed on supercomputer resources provided by the National Academic Infrastructure for Supercomputing in Sweden (NAISS). The elastic constants of the alloys are calculated using the httk software, providing insights into their mechanical properties. The findings highlight the substantial influence of vacancy concentration on the structural and mechanical behavior of (TM)0.5Al0.5N1-x random alloys.

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<p>The bending moduli and line tension of bilayer membranes self-assembled from diblock copolymers was calculated using the self-consistent field theory. The limitation of the linear elasticity theory (Helfrich model) was evaluated by calculating fourth- order curvature moduli in high curvature systems. It was found that in highly curved membranes, the fourth-order contributions to the bending energy becomes comparable to the low-order terms. The line tension (γL) of membrane pores was also investigated for mixtures of structurally different diblock copolymers. The line ten- sion was found to depend sensitively on the diblock chain topology. Addition of short hydrophobic copolymers was found to reduce the line tensions to negative values, showing that lipid mixtures may be used as pore stabilizers.</p> / Master of Science (MSc)

In this thesis, I examine three very different solid-state systems that are all poor conductors when compared to elemental metals. The physics of canonical metals, such as the alkali and noble metals, is well known and is usually idealized in the free-or nearly free-electron picture. Their electron band structures are characterized by parabolic-like bands that cross the Fermi energy and possibly d-bands with flatter dispersions a few eV away. These well-behaved systems lend themselves to the use of simple analytic relations. Each of the three systems that I examine here differs significantly from the nearly-free parabolic band-picture of the electronic structure and require more complex analyses. In the first system of quasicrystals and approximants, we will discover that the electrons are undergoing anomalous diffusion depending on the size and symmetry of the lattices. Of course, as is well known, the details of these atomic lattice are what determine the nature of electronic band structures and how electrons may propagate in solids. In the second system, I find great agreement between my NbAs measurements and calculations on the closely related NbP compound. Incidental to this, I find that a reading of band structures shows that claims of measuring the linear band dispersion in Weyl/Dirac semimetals are not supported by the experimental and theoretical band structures. Finally, in the metallic regime of Nd_(1−x)TiO_3, we find that the Fermi liquid b coefficient is not within the bounds allowed by present models in samples with x = 0.2 and x = 0.15. It is suggested that the approximations used in current models may be why theory and experiment disagree. / Thesis / Doctor of Philosophy (PhD)

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