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Energy production, storage and efficient usage are all crucial factors for environmentally sound and sustainable future technologies. One important question concerns the refrigeration industry, where the energy efficiency of the presently used technologies is at best 40% of the theoretical Carnot limit. Magnetic refrigerators offer a modern low-energy demand and environmentally friendly alternative. Iron phosphide based materials have been proposed to be amongst the most promising candidates for working body of magnetic refrigerators. Hydrogen is one of the central elements on the most promising sources of renewable energy. Considerable international research focuses on finding good solid state materials for hydrogen storage. On the other hand, hydrogen gas is obtained from hydrogen containing chemical compounds, which after breaking the chemical bounds usually yield to a mixture of different gases. Palladium-silver alloys are frequently used for hydrogen separation membranes for producing purified hydrogen gas. All these applications need a fundamental understanding of the structural, magnetic, chemical and thermophysical properties of the involved solid state materials. In the present thesis ab initio electronic structure methods are used to study the crystallographic and magnetic properties of Fe2P based magneto-caloric compounds and the thermophysical properties of Pd-Ag binary alloys. Lattice stability of pure Fe2P and the effect of Si doping on the phase stability are presented. In contrast to the observation, for the ferromagnetic state the body centered orthorhombic structure (bco, space group Imm2) is predicted to have lower energy than the hexagonal structure (hex, space group P62m). The zero-point spin fluctuation energy difference is found to be large enough to stabilize the hex phase. For the paramagnetic state, the hex structure is shown to be the stable phase and the computed total energy versus composition indicates a hex to bco crystallographic phase transition with increasing Si content. The magneto-structural effects and the mechanisms responsible for the structural phase transition are discussed in details. The magnetic properties of Fe2P can be subtly tailored by Mn doping. It has been shown experimentally that Mn atoms preferentially occupy one of the two different Fe sites of Fe2P. Theoretical results for the Mn site occupancy in MnFeP1-xSix are presented. The single crystal and polycrystalline elastic constants and the Debye temperature of Pd1-xAgx binary alloys are calculated for the whole range of concentration, 0≤x≤1. It is shown that the variation of the elastic parameters of Pd-Ag alloys with chemical composition strongly deviates from the simple expected trend. The complex electronic origin of these anomalies is demonstrated. Within the present thesis, all relaxed crystal structures are obtained using the Projector AugmentedWave full-potential method. The chemical and magnetic disorder is treated using the Exact Muffin-Tin Orbitals method in combination with the Coherent Potential Approximation. The paramagnetic phase is modeled by the Disordered Local Magnetic Moments approach. / QC 20101101

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Elastic constants of single-walled carbon nanotubes (SWCNTs) and single-layer graphene sheets (SLGSs) are determined by studying their free vibration characteristics using molecular mechanics (MM) simulations with the MM3 potential and finding their equivalent continuum structures (ECSs). The computational framework has been validated by comparing the presently computed basal plane stiffness and frequencies of radial breathing modes (RBMs) with those available in the literature. We have considered armchair, zigzag and chiral SWCNTs of aspect ratios (length/ diameter in the unloaded relaxed configuration) ranging from 2 to 15. The wall thickness of ECSs of SWCNTs is determined by applying continuum theories, viz., beam, shell and 3D-linear elasticity to ECSs and equating their frequencies with those of SWCNTs obtained from the MM simulations. An expression for the wall thickness of an ECS of a SWCNT in terms of its chiral indices is deduced. The wall thickness of an ECS of a SWCNT is found to increase with an increase in its radius and to saturate at 1.37 Ã for the radius exceeding 15 Ã . Poisson's ratio for zigzag SWCNTs decreses with an increase in the tube radius, but that for armchair SWCNTs exhibits the opposite trend. For the same radius, Poisson's ratio of a chiral SWCNT is slightly more than that for an armchair tube but a little less than that for a zigzag tube. For zigzag SWCNTs, frequencies of inextensional modes of vibration saturate with an increase in the circumferential wave number but those of their ECSs do not. The MM simulations of uniaxial tensile deformations of SLGSs of aspect ratios (length/width) ~ 10 give the basal plane stiffness of ~ 340 N/m. The MM simulations of free vibrations of clamped SLGSs and the analysis of vibrations of their ECSs with a continuum theory gives a wall thickness of ~ 1 Ã for a SLGS. / Ph. D.

In this study the elastic properties of a fcc Fe0.87Mn0.13 random alloy are studied by ab initio calculations. Ground state lattice parameters and elastic properties are calculated with Density Functional Theory using the Exact Muffin-Tin Orbital method and the Coherent Potential Approximation. Several magnetic models, approximations and distortion techniques are evaluated for optimized results, which are obtained by a Disordered Local Moment model with the Frozen Core and Generalized Gradient approximations using volume-conserving distortions.  Conclusively the longitudinal sound velocities are calculated from second order elastic stiffness constants and visualized by two different codes. The importance of magnetism for elastic properties is confirmed, as is the usefulness of the optimized computational scheme; all quantities obtained via the scheme is in accord with earlier theoretical and experimental results. Volume-conserving distortions are found to be more precise than volume-altering for calculation of elastic constants but also to be highly dependent on the precision of bulk modulus determination. The two sound-velocity codes are in complete agreement.

In this dissertation, molecular simulation techniques are used for the theoretical prediction of nanoscale properties for peptide-based materials. This work is focused on two particular systems: peptide nanotubes formed by cyclic-D,L peptide units and peptide nanotubes formed by phenylalanine dipeptides [-Phe-Phe-]. Mechanical characterization of cyclic peptide nanotubes is a challenging problem due the anisotropy resulting from the nature of their molecular interactions. To address rigorously the thermo-mechanical stability of cyclic peptide nanotubes (CPNTs), a homogeneous deformation method combined with the generalized elasticity theory and molecular dynamics simulations (MD) were used for the calculation of second order anisotropic elastic constants. The results for anisotropic elastic constants, yield behavior and engineering Young’s modulus show remarkable mechanical stability for these materials supporting experiments for the development of their applications. Furthermore, the heat capacity, thermal expansion coefficient and isothermal compressibility were predicted using numerical difference methods and molecular dynamics. In order to understand the transport properties of confined water in cyclic peptide nanotubes, the influence of nanotube diameter was studied and self-diffusion coefficient, dipole correlation functions and hydrogen bond probabilities were calculated via molecular dynamics and statistical mechanics. Enhanced transport and higher diffusion rates for water were obtained in cyclic peptide nanotubes (CPNTs) compared with commonly used biomedical channels like carbon nanotubes (CNTs). The greater transport efficiency in CPNTs is attributed to the hydrophilic character and high hydrogen bonding presence along their tubular structure, versus the hydrophobic core of CNTs. One of the most important opportunities for cyclic peptide nanotubes is their utilization as artificial ion channels in antibacterial applications. Here, molecular dynamics methods were used to investigate the effect of confinement on the transport properties of Na+ and K+ ions under the influence of electric field; the ion mobility, selectivity, radial distribution function, coordination number and effect of temperature were studied and results from simulations proved their ability to transport ions. Additionally, the molecular organization of phenylalanine dipeptides into ordered peptide nanotubes was investigated, a model for the molecular structure of these nanotubes was proposed and optimized through molecular simulations; a helical pattern was found and characterized. Thermal stability results show that phenylalanine dipeptide nanotubes are stable up to about 400K; above this temperature, a significant decrease in hydrogen bonding was observed and the perfect pattern was altered. Findings from this work open new opportunities for research in the area of peptide based materials and provide tools and methods to study these systems efficiently at nanoscale.

The purpose of this thesis has been to investigate the elastic properties of an fcc FeMg alloy with 10 at.% magnesium under high pressure. Recent research has shown that magnesium can be a possible candidate for light element impurities in the Earth’s inner core, something that was previously not considered possible because of the low miscibility of magnesium in iron at ambient pressure. Gaining knowledge about the composition of the Earth’s core can help us better understand such phenomena as seismic activity and the fluctuations of the Earth’s magnetic field. The elastic constants of the FeMg alloy was calculated using ab-initio methods based on Density Functional Theory. The Exact Muffin-Tin Orbitals method was used in conjunction with the Coherent Potential Approximation. The FeMg alloy was found to be overall considerably softer than pure iron, and the softening effect on the elastic constants was also found to increase with pressure. The results also showed that 10% Mg alloying increased the anisotropy with about 40% compared to pure iron.

Due to the complexity of electro-elastic coupling characteristics in piezoelectric material, some of the elastic, dielectric and piezoelectric parameters are difficult to be measured. Usually, these parameters are determined by assuming that all offer parameters are remained constant during the measurement. However, the interactive effect between material properties makes this assumption be not always true. In this study, the measured natural frequencies of the specified circular piezoelectric plate are used to extract these parameters simultaneously. In other words, all these parameters are determined with considering the interactive electro-elastic coupling effect. The analytic model of free-free circular piezoceramic plate was derived and solved to establish the relationship between natural frequencies and its material parameters, to cover most all the parameters, the out-of-plane(non-symmetric transverse) and in-plane(symmetric extensional) modes are considered. The genetic algorithm is employed to determine most all elastic, dielectric and piezoelectric parameters from a least square error between the calculated and measured natural frequencies. Numerical results derived from the parameters proposed in this work reveal a good agreement with the measured data. In other words, the proposed method to extract the piezoelectric parameters is feasible and effective.

In this thesis, mechanical and elastic behaviour of anisotropic materials are inves- tigated in order to understand the optimum mechanical behaviour of them in selected directions. For an anisotropic material with known elastic constants, it is possible to choose the best set of e&curren / ective elastic constants and e&curren / ective eigen- values which determine the optimum mechanical and elastic properties of it and also represent the material in a speci.ed greater material symmetry. For this reason, bounds on the e&curren / ective elastic constants which are the best set of elastic constants and e&curren / ective eigenvalues of materials have been constructed symbollicaly for all anisotropic elastic symmetries by using Hill [4,13] approach. Anisotropic Hooke.s law and its Kelvin inspired formulation are described and generalized Hill inequalities are explained in detail. For di&curren / erent types of sym- metries, materials were selected randomly and data of elastic constants for them were collected. These data have been used to calculate bounds on the e&curren / ective elastic constants and e&curren / ective eigenvalues. Finally, by examining numerical results of bounds given in tables, it is seen that the materials selected from the same symmetry type which have larger interval between the bounds, are more anisotropic, whereas some materials which have smaller interval between the bounds, are closer to isotropy.

<p>The purpose of this thesis has been to investigate the elastic properties of an fcc FeMg alloy with 10 at.% magnesium under high pressure. Recent research has shown that magnesium can be a possible candidate for light element impurities in the Earth’s inner core, something that was previously not considered possible because of the low miscibility of magnesium in iron at ambient pressure. Gaining knowledge about the composition of the Earth’s core can help us better understand such phenomena as seismic activity and the fluctuations of the Earth’s magnetic field.</p><p>The elastic constants of the FeMg alloy was calculated using ab-initio methods based on Density Functional Theory. The Exact Muffin-Tin Orbitals method was used in conjunction with the Coherent Potential Approximation.</p><p>The FeMg alloy was found to be overall considerably softer than pure iron, and the softening effect on the elastic constants was also found to increase with pressure. The results also showed that 10% Mg alloying increased the anisotropy with about 40% compared to pure iron.</p>