https://ri.ufs.br/jspui/handle/riufs/2148 Fri, 10 Jul 2026 15:38:10 GMT 2026-07-10T15:38:10Z https://ri.ufs.br/jspui/handle/riufs/25437 Título: Modelo de regressão simbólica informado por física para a temperatura de transição vítrea em vidros alcalino borato Autor(es): Vitoria, Leonardo dos Santos Abstract: In this thesis, a new analytical model for the glass transition temperature of borate glasses of the form xM2O–(100 − x)B2O3, with M = Li, Na, and K, is proposed. The model was induced through a physics-informed symbolic regression framework. The physical descriptors employed in the induction process were based on the elastic deformation model originally proposed by Makishima and Mackenzie, in which the Young’s modulus of multicomponent glasses is expressed in terms of the average bond dissociation energy of the glass network and the manner in which atoms are structurally arranged, represented by the packing density factor. In addition, a contemporary revision of the original model was considered, introducing a new formulation of the packing factor based on rigid unit packing fraction called RUPF. The validation of the induced model was carried out through three complementary stages designed to ensure both physical and statistical rigor: (i) evaluation of the extrapolation capability to systems chemically distinct from those used in training, specifically glasses containing Rb and Cs; (ii) estimation of bond dissociation energies via error minimization with respect to experimental glass transition temperature data, followed by comparison with reference values from the literature in order to assess physical plausibility; and (iii) knowledge transfer to the prediction of the Young’s modulus of Rband Cs-containing glasses using the model proposed by Shi et al. The results from these three validation stages indicate that the induced model is physically consistent, as the estimated bond dissociation energies fall within physically reasonable ranges, while also exhibiting good statistical accuracy, with mean deviations on the order of 17 K relative to experimental Tg values between 300 and 800K. The limitations of the model were further investigated along two fronts: (i) uncertainty analysis through Monte Carlo uncertainty propagation and (ii) extrapolation to systems containing divalent modifiers, specifically Sr and Ba. A region of increased uncertainty was observed in the compositional range between 20% and 40% alkali addition, which was attributed to the larger uncertainties associated with the dissociation energies of BO4 structural units characteristic of this range. Extrapolation to alkaline-earth modifiers revealed a clear limitation of the model, which systematically underestimated the glass transition temperature by more than 100 K for both systems. Overall, this thesis demonstrates a methodological framework capable of inducing data-driven, physics-informed analytical models that exhibit physical consistency by extrapolating beyond the physical-chemical domain used in training and by transferring knowledge to simillar property models. This approach establishes a promising pathway for the development of interpretable models capable of generating new physical insight from experimental data. Wed, 25 Feb 2026 00:00:00 GMT https://ri.ufs.br/jspui/handle/riufs/25437 2026-02-25T00:00:00Z https://ri.ufs.br/jspui/handle/riufs/25436 Título: Polimorfismo cristalino e estrutura eletrônica de ortofosfatos sob alta pressão e alta temperatura: um estudo de primeiros princípios Autor(es): Pirôpo, Gilvan de Jesus Abstract: This thesis addresses two research topics involving a class of materials known as orthophosphates, which are of significant scientific and technological interest: (1) the investigation of the structural and electronic properties of APO4 compounds (A = Sc, Lu, Y) under hydrostatic pressure up to 100 GPa, and (2) the study of the structural, electronic, and optical properties of LiBaPO4 across its four experimentally observed crystalline phases up to a temperature of 1373 K. All investigations were carried out using ab initio calculations based on density functional theory. In the first topic, the results confirm the sequence of pressure-induced phase transitions observed experimentally: zircon > scheelite for ScPO4 (with a scheelite > monazite transition predicted at 94 GPa), zircon > monazite > scheelite for YPO4, and zircon > scheelite for LuPO4. The calculated critical pressures, pressure-induced volume collapses, and bulk moduli for each crystalline phase are in good agreement with available experimental data. It was found that, in the zircon phase, two distinct sets of A–O bonds within the AO8 dodecahedron exhibit significantly different compressibilities. This behavior was explained and correlated with an unusual increase in the AO8 polyhedral volume at the critical pressures triggering the zircon > scheelite phase transition. In the scheelite phase, both sets of A–O bonds display approximately equal compressibilities. Despite undergoing pressure-induced structural phase transitions, all compounds exhibit remarkable electronic stability, with consistent band characteristics dominated by O 2p states in the valence band and A d states in the conduction band. The band gap increases with pressure within each crystalline phase but decreases abruptly at the critical pressures due to the expansion of the more compressible set of A–O bonds. These findings highlight the exceptional mechanical resistance to compression and electronic stability of orthophosphates, supporting their potential for applications under extreme conditions. In the second topic, four crystalline phases of LiBaPO4 proposed experimentally were investigated: Cc, P31c, P63, and Pmcn. An improved description of the electronic structure of the low-temperature Cc and P31c phases revealed wide and nearly identical band gaps (≈ 7.6 eV) for both phases, in contrast to previous reports. This result is consistent with the similar Ba–O bond lengths, which play a key role in determining the band-gap width. For the high-temperature phases, the atomic positions of the P63 and Pmcn structures were determined. However, due to convergence issues and structural inconsistencies associated with the Pmcn phase, it is proposed that the correct space group is Pnma, which yields better agreement with experimental lattice parameters. Analysis of bond lengths, coordination numbers, and band-gap values supports a sequence of displacive phase transitions among the Cc, P31c, and P63 phases, as these structures share similar local atomic environments and electronic structures. In contrast, the transition from P63 to Pnma is characterized as reconstructive, evidenced by a change in Li coordination, significant modifications in Ba–O bond lengths, and a slight reduction in the band gap. In addition, optical absorption and reflectivity spectra were calculated for all four phases, providing theoretical guidance for future experimental investigations. Thu, 26 Feb 2026 00:00:00 GMT https://ri.ufs.br/jspui/handle/riufs/25436 2026-02-26T00:00:00Z https://ri.ufs.br/jspui/handle/riufs/25435 Título: Caracterização estelar e abundâncias químicas de anãs M hospedeiras de exoplanetas a partir de espectros APOGEE Autor(es): Melo, Édypo Ribeiro de Abstract: The characterization of exoplanetary atmospheres, one of the objectives of the JWST, depends on precise knowledge of their host stars, especially M dwarfs, whose chemical compositions are difficult to determine. This thesis addresses this need through a detailed, homogeneous spectroscopic analysis of four planet-hosting M dwarfs that are high-priority targets for JWST: TOI-1685, GJ 436, TOI-2445, and GJ 3470. From high-resolution near-infrared (H-band) spectra from the APOGEE survey, atmospheric parameters and chemical abundances for twelve elements were derived using spectral synthesis with MARCS models and the Turbospectrum code. The analysis focused on rock-forming elements and the C/O ratio, which is crucial for planetary formation. The new stellar parameters enabled refinement of the associated exoplanet parameters. As a significant contribution, the results of this work were used to enable the prediction of the mass (3.276+0.448 −0.419 M⊕) and internal structure of TOI-2445 b using stellar chemistry as a reference. The results indicate a dense, rocky world with a core mass fraction similar to Earth’s. The derived stellar C/O ratios (ranging from 0.526 to 0.638) provide the primordial chemical context for the interpretation of JWST data. Placing these results within a broader population context enabled the investigation of potential chemical trends in M dwarfs. A comparison between stars with and without planets revealed no statistically significant differences in the C/O ratio, indicating that any effects associated with planetary formation remain inconclusive within this sample. Conversely, a robust difference was identified in the slope of the C/O versus [Fe/H] relationship between M and FGK dwarfs with exoplanets, suggesting that the local population of M dwarfs has a distinct chemical history, possibly associated with diverse Galactic origins. Finally, this Thesis presents an uncertainty Atlas for determining chemical abundances in M dwarfs with effective temperatures between 3200 and 4000 K, constructed from synthetic spectra in the 1.51–1.69 µm range. The Atlas systematically quantifies the impact of variations in atmospheric parameters, signal-to-noise ratio, and pseudo-continuum definition, providing a valuable tool for realistic uncertainty estimation in future H-band spectroscopic analyses. Fri, 27 Mar 2026 00:00:00 GMT https://ri.ufs.br/jspui/handle/riufs/25435 2026-03-27T00:00:00Z https://ri.ufs.br/jspui/handle/riufs/25434 Título: Análise teórica das propriedades térmicas das matrizes de Y2O3, YF3 e Y7O6F9, dopadas com Nd3+ via modelagem computacional Autor(es): Oliveira, Renato Willy Vieira de Abstract: In this work, classical atomistic computational modeling techniques and crystal field theory studies were applied to the case of yttrium oxide (Y2O3), yttrium fluoride (YF3), and yttrium Voxyfluoride (Y7O6F9) matrices doped with neodymium lanthanide ions (Nd3+) from the perspective of thermometric variations within the temperature range of 273 K to 373 K, whose applications are based on thermometry in the biological window. The study was initially based on the interatomic potential model and the lattice energy minimization method. For the set of potentials used to simulate the crystal structures studied, an agreement above 97.9% was obtained for Y7O6F9, 98.7% for Y2O3, and 98% for YF3 within the proposed thermal scales. From this, the incorporation of the Nd3+ ion was carried out following the Mott-Littleton method, through isovalent substitution, in which the neodymium ion directly replaces the Y3+ ion in the matrices. For the Y2O3 and Y7O6F9 lattices, the Y3+ sites with the highest probabilities of neodymium incorporation into the matrix were evaluated. From these results, it was possible to note that the first Y3+ site (Y1) will have the lowest solution energy in the Y2O3 matrix, while for the Y7O6F9 matrix, the Y1 and Y2 sites have similar probabilities of neodymium incorporation. YF3 has only one available Y3+. From the atomistic modeling study, it was possible to perform crystal field theory calculations for the crystalline matrices studied. The calculation performed consists of applying two models found in the literature to obtain the results of the crystal field parameters, the PCEM and SOM models. In these calculations, it was possible to observe the electrostatic interaction in each matrix, and, after that, calculations of crystal field forces were performed. Crystal field forces were calculated from the rotational invariants. From these calculations, it was possible to define the limits of the spectroscopically active coordination spheres of neodymium at each site in the three crystalline matrices. Starting from the crystal field parameters, the energy levels of the ground state of Nd3+ , 4 I9/2, and the excited state, 4F3/2, were calculated. From the results obtained for the energy levels, it was possible to evaluate the thermal sensitivity from the variation between the energy levels of the excited state, correlating them to Boltzmann statistics. Wed, 04 Feb 2026 00:00:00 GMT https://ri.ufs.br/jspui/handle/riufs/25434 2026-02-04T00:00:00Z