Esta dissertação mostra a análise da interação de intersticiais pesados como oxigênio e nitrogênio em amostras policristalinas de nióbio e monocristalinas de nióbio e tânalo. Os dados experimentais foram obtidos através de medidas de atrito interno e freqüência de oscilação do pêndulo em função da temperatura, utilizando-se um pêndulo de torção invertido tipo Kê. Os resultados mostram estruturas de relaxação atribuídas à reorientação induzida por tensão de átomos intersticiais em torno de átomos da matriz metálica. Estas estruturas forma analisadas através de dois métodos: subtrações sucessivas e tempo de relaxação. A partir das medidas de atrito interno foram identificados os processos de relaxações Nb-O, Nb-N e Ta-O. Esses mesmos processos de relaxação foram confirmados por meio das medidas de freqüência de oscilação do pendulo usando um método proposto nesta dissertação, o qual relaciona o quadrado dessa freqüência medida e o inverso da temperatura. / This dissertation shows the analysis of heavy interstitials interaction, such as oxygen and nitrogen, in a policrystalline niobium sample and single crystal samples of niobium and tantalum. The experimental data were obtained by internal friction and oscillation frequency measurements as a function of temperature, using a Kê-type inverted torsion pendulum. The results show relaxation structures attributed to stress induced ordering of interstitial atoms around the mettalic matrix atoms. These structures were analysed by two methods: sucessive subtraction and relaxation time. From internal friction measurements, Nb-O, Nb-N and Ta-O relaxation processes were identified. These same relaxation processes were confirmed by oscillation frequency measurements, using a method proposed here, which relates squared frequency with inverse of temperature.

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Point defects in silicon, vanadium dioxide, and doped ceria are investigated by density functional theory. Defects involving vacancies and interstitial oxygen and carbon in silicon are after formed in outer space and significantly affect device performances. The screened hybrid functional by Heyd-Scuseria-Ernzerhof is used to calculate formation energies, binding energies, and electronic structures of the defective systems because standard density functional theory underestimates the bang gap of silicon. The results indicate for the A-center a −2 charge state. Tin is proposed to be an effective dopant to suppress the formation of A-centers. For the total energy difference between the A- and B-type carbon related G-centers we find close agreement with the experiment. The results indicate that the C-type G-center is more stable than both the A- and B-types. The electronic structures of the monoclinic and rutile phases of vanadium dioxide are also studied using the Heyd-Scuseria-Ernzerhof functional. The ground states of the pure phases obtained by calculations including spin polarization disagree with the experimental observations that the monoclinic phase should not be magnetic, the rutile phase should be metallic, and the monoclinic phase should have a lower total energy than the rutile phase. By tuning the Hartree-Fock fraction α to 10% the agreement with experiments is improved in terms of band gaps and relative energies of the phases. A calculation scheme is proposed to simulate the relationship between the transition temperature of the metal-insulator transition and the dopant concentration in tungsten doped vanadium dioxide. We achieve good agreement with the experimental situation. 18.75% and 25% yttrium, lanthanum, praseodymium, samarium, and gadolinium doped ceria supercells generated by the special quasirandom structure approach are employed to investigate the impact of doping on the O diffusion. The experimental behavior of the conductivity for the different dopants is understood in terms of the calculated lattice constants and the O migration barriers obtained from nudged elastic band calculations.

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ymmetric tilt boundary [2 1 10] (01 12) in HCP titanium has been investigated by computer simulation methods using the embedded atom potential. The structure and energies of the considered boundary and the energies of formation of vacancies in it have been calculated by the method of molecular-static simulation. The stability of the boundary at elevated temperatures has been investigated by the molecular dynamics method, and the coefficients of grain-boundary diffusion have been calculated.

Displacement fields from point-like defects are investigated by x-ray diffraction. The atomic volume changes in the interstitial compounds using crystallographic information has been found to correlate with the size of filled octahedral sites. Systematic correlations enable estimates to be made of the components of the dipole tensor for interstitials in octahedral sites for binary systems containing N, C, and 0 in V, Nb, Ta, Cr, Mo, W, and Fe lattices. X-ray diffraction analysis of the concentration and residual stress gradients in N implanted Mo crystals and Nb films show that the dominant source of internal strain arises from N located in octahedral sites. For Nb implanted at LNT, these distortion centers are aligned equally along three mutually perpendicular directions to maintain cubic symmetry. Large biaxial residual strains are developed after a 5at% implantation of N into Nb and Mo. Radiation damage is present as small vacancy and interstitial loops. A method was developed to obtain the orientation function for samples containing a fiber texture. A slit correction is included and the final results from this simplified approach are compared with the pole figure measured by direct x-scanning. Knowing the orientation function allows one to correct the integrated intensities to that for an ideal powder, thereby allowing thermal and static displacements to be obtained from textured samples. Anisotropic displacements about coherent Be rich GP zones were investigated in a Cull-at%Be alloy. The results indicate that the attenuation factor 2M which determines the relative integrated intensities of Bragg, quasiline, and static diffuse scattering can be expressed in a simplified form. Experimental data of 2M for aged Cu-Be samples show an anisotropy. The anisotropy increases with increasing aging time when the equiaxed-GP zones formed in the early stage collapse into platelike GP zones. / Ph. D.

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Neste trabalho estudamos defeitos pontuais em cristais de NaCl + NaF contendo diversos íons divalentes e em especial o íon Pb++. As técnicas usadas foram as de I.T.C. e absorção ótica. Identificamos três novos defeitos e novos agregados de Pb++. Um modelo microscópico para os defeitos observados foi proposto. Dois dos novos picos de I.T.C. são identificados como relaxação do mesmo defeito constituído do íon divalente e um íon F- em sua proximidade. Pela primeira vez observou-se a conversão da relaxação dielétrica de um íon divalente isolado para a de uma posição perturbada. Os íons F- funcionam como armadilhas eficientes para a difusão do íon Pb++. O efeito do raio iônico sobre a relaxação desses defeitos foi observado e discutido. Atribuiu-se tentativamente a um par de vacâncias ao pico de I.T.C. de mais baixa temperatura / This work report results on the study of point defects in NaCl + NaF single crystals doped with several divalent ions and with more details for Pb++ ions. I.T.C. and u.v. spectroscopy were the used techniques. Three new relaxation peaks were found as well as large aggregates of Pb++ and F- ions. A microscopic model for the observed defects is proposed. Two of the new I.T.C. peaks called B and C, are identified as dielectrics relaxation of one defect - its transverse and the longitudinal relaxation modes. This defect is made of one divalent ion one F anion as its close neighbor and one vacancy. For the first time it was observed the conversion of a Pb++ ion from a normal to a perturbed lattice site. The F anions are efficient traps for divalent ion diffusion. The effect of divalent ion radius on the dielectric relaxation of these perturbed defects was observed and discussed. The lower temperature peak is tentatively attributed to relaxation of a divacancy - a pair of positive and negative vacancy bound together