Static structure and dynamics of the liquid Li-Na and Li-Mg alloys

We present calculations for the static structure and ordering properties of two lithium-based s-p bonded liquid alloys, Li-Na and Li-Mg. Our theoretical approach is based on the neutral pseudoatom method to derive the interatomic pair potentials, and on the modified-hypernetted-chain theory of liquids to obtain the liquid static structure, leading to a whole combination that is free of adjustable parameters. The study is complemented by performing molecular dynamics simulations which, besides checking the theoretical static structural results, also allow a calculation of some dynamical properties. The obtained results are compared with the available experimental data.

Self-dynamic structure factor of dense liquids: Theory and simulation

The self-intermediate dynamic structure factor Fs(k,t) of liquid lithium near the melting temperature is calculated by molecular dynamics. The results are compared with the predictions of several theoretical approaches, paying special attention to the Lovesey model and the Wahnstrm and Sjgren mode-coupling theory. To this end the results for the Fs(k,t) second memory function predicted by both models are compared with the ones calculated from the simulations.

Dynamic properties of Lennard Jones fluids and liquid metals

The dependence of the dynamic properties of liquid metals and Lennard-Jones fluids on the characteristics of the interaction potentials is analyzed. Molecular-dynamics simulations of liquids in analogous conditions but assuming that their particles interact either through a Lennard-Jones or a liquid-metal potential were carried out. The Lennard-Jones potentials were chosen so that both the effective size of the particles and the depth of the potential well were very close to those of the liquid-metal potentials. In order to investigate the extent to which the dynamic properties of liquids depend on the short-range attractive interactions as well as on the softness of the potential cores, molecular-dynamics simulations of the same systems but assuming purely repulsive interactions with the same potential cores were also performed. The study includes both singleparticle dynamic properties, such as the velocity autocorrelation functions, and collective dynamic properties, such as the intermediate scattering funcfunctions, and collective dynamic properties, such as the intermediate scattering functions, the dynamic structure factors, the longitudinal and transverse current correlations, and the transport coefficients.

Magnetic relaxation of a one-dimensional model for small particle systems with dipolar interactions: Monte Carlo simulation

Atribution as a function of the time are analyzed and this study leads to a deeper knowledge of the microscopic processes involved in the magnetic relaxation

Quantum tunneling of domain walls in ferromagnets

We present a theoretical study of the quantum depinning of domain walls. Our approach extends earlier work by Stamp and confirms his suggestion that quantum tunneling of domain walls in ferromagnets may reveal itself at a macroscopic level in a manner similar to the Josephson effect in superconductors. The rate of tunneling of a domain wall through a barrier formed by a planar defect is calculated in terms of macroscopic parameters of the ferromagnet. A universal behavior of the WKB exponent in the limit of small barriers is demonstrated. The effect of dissipation on the tunneling rate is studied. It is argued that quantum diffusion of domain walls apparently explains a nonthermal magnetic relaxation observed in some materials at low temperatures.

Local character of magnetic coupling in ionic solids

Magnetic interactions in ionic solids are studied using parameter-free methods designed to provide accurate energy differences associated with quantum states defining the Heisenberg constant J. For a series of ionic solids including KNiF3, K2NiF4, KCuF3, K2CuF4, and high- Tc parent compound La2CuO4, the J experimental value is quantitatively reproduced. This result has fundamental implications because J values have been calculated from a finite cluster model whereas experiments refer to infinite solids. The present study permits us to firmly establish that in these wide-gap insulators, J is determined from strongly local electronic interactions involving two magnetic centers only thus providing an ab initio support to commonly used model Hamiltonians.

Electronic and magnetic structure of LaMnO3 from hybrid periodic density-functional theory

The electronic and magnetic structures of the LaMnO3 compound have been studied by means of periodic calculations within the framework of spin polarized hybrid density-functional theory. In order to quantify the role of approximations to electronic exchange and correlation three different hybrid functionals have been used which mix nonlocal Fock and local Dirac-Slater exchange. Periodic Hartree-Fock results are also reported for comparative purposes. The A-antiferromagnetic ground state is properly predicted by all methods including Hartree-Fock exchange. In general, the different hybrid methods provide a rather accurate description of the band gap and of the two magnetic coupling constants, strongly suggesting that the corresponding description of the electronic structure is also accurate. An important conclusion emerging from this study is that the nature of the occupied states near the Fermi level is intermediate between the Hartree-Fock and local density approximation descriptions with a comparable participation of both Mn and O states.

Measuring irregularities and surface defects from printed patterns

Quality inspection and assurance is a veryimportant step when today's products are sold to markets. As products are produced in vast quantities, the interest to automate quality inspection tasks has increased correspondingly. Quality inspection tasks usuallyrequire the detection of deficiencies, defined as irregularities in this thesis. Objects containing regular patterns appear quite frequently on certain industries and science, e.g. half-tone raster patterns in the printing industry, crystal lattice structures in solid state physics and solder joints and components in the electronics industry. In this thesis, the problem of regular patterns and irregularities is described in analytical form and three different detection methods are proposed. All the methods are based on characteristics of Fourier transform to represent regular information compactly. Fourier transform enables the separation of regular and irregular parts of an image but the three methods presented are shown to differ in generality and computational complexity. Need to detect fine and sparse details is common in quality inspection tasks, e.g., locating smallfractures in components in the electronics industry or detecting tearing from paper samples in the printing industry. In this thesis, a general definition of such details is given by defining sufficient statistical properties in the histogram domain. The analytical definition allowsa quantitative comparison of methods designed for detail detection. Based on the definition, the utilisation of existing thresholding methodsis shown to be well motivated. Comparison of thresholding methods shows that minimum error thresholding outperforms other standard methods. The results are successfully applied to a paper printability and runnability inspection setup. Missing dots from a repeating raster pattern are detected from Heliotest strips and small surface defects from IGT picking papers.

Glassy magnetic phase driven by short range charge and magnetic ordering in nanocrystalline La1/3Sr2/3FeO3-δ: Magnetization, Mössbauer, and polarized neutron studies

The charge ordered La1/3Sr2/3FeO3−δ (LSFO) in bulk and nanocrystalline forms are investigated using ac and dc magnetization, M¨ossbauer, and polarized neutron studies. A complex scenario of short-range charge and magnetic ordering is realized from the polarized neutron studies in nanocrystalline specimen. This short-range ordering does not involve any change in spin state and modification in the charge disproportion between Fe3+ and Fe5+ compared to bulk counterpart as evident in the M¨ossbauer results. The refinement of magnetic diffraction peaks provides magnetic moments of Fe3+ and Fe5+ are about 3.15 μB and 1.57 μB for bulk, and 2.7 μB and 0.53 μB for nanocrystalline specimen, respectively. The destabilization of charge ordering leads to magnetic phase separation, giving rise to the robust exchange bias (EB) effect. Strikingly, EB field at 5 K attains a value as high as 4.4 kOe for average size ∼70 nm, which is zero for the bulk counterpart. A strong frequency dependence of ac susceptibility reveals cluster-glass-like transition around ∼65 K, below which EB appears. Overall results propose that finite-size effect directs the complex glassy magnetic behavior driven by unconventional short-range charge and magnetic ordering, and magnetic phase separation appears in nanocrystalline LSFO.