Studies on nuclear technology have been ongoing since nuclear power became uniquely important to meet climate change goals while phasing out fossil fuels. Research on the fluoride salt cooled high temperature reactor (FHR), which is funded by the United States Department of Energy (DOE), has developed smoothly with the ultimate goal of a 2030 deployment. One challenge presented by FHR is that the primary coolant salt can acquire contamination from fuel failure and moisture leaking into the system. If contamination happens, it will result in a low concentration of fission products, fuel, transuranic materials and oxide impurities in the coolant. These impurities will then affect the properties of the molten salt in the long term and need to be removed without introducing new impurities. Most of the research conducted recently has focused on impurity separation in chloride molten salts. More research urgently needs to be conducted to study the impurity separation method for the fluoride molten salts. In this study, the La₂O₃-LiF-NaF-KF (La₂O₃-FLiNaK) system is used to demonstrate impurity separation in molten fluoride salt. Since lanthanum oxide needs to be dissolved in the fluoride molten salt and studies in this field are still not complete, the solubility of lanthanum oxide in FLiNaK have been measured at different temperatures to obtain the temperature-dependent solubility and understand the corresponding dissolution mechanisms first. In the solubility related experiments, Inductively Coupled Plasma Mass Spectrometry (ICP-MS) is utilized to analyze the concentration of lanthanum ions in the molten FLiNaK salt, while X-ray powder diffraction (XRD) was applied to determine the phase patterns of molten salt. Second, electrochemical experiments with tungsten and graphite as working electrodes were conducted individually to demonstrate the separation of the dissolved oxide from the salt. When the tungsten working electrode was applied, the lanthanum ions were reduced to lanthanum metal at the tungsten cathode, while the fluorine ions reacted with the tungsten anode to form tungsten fluoride. In the experiments, the production of tungsten fluoride could lead to increasing current in the cell, even overload. Moreover, theoretically, tungsten fluoride WF4 is soluble in the fluoride salt thus introducing new impurities. All these issues make tungsten not the best choice when applied to the separation of oxygen ions. Therefore, another common working electrode graphite is used. It not only has all the advantages of tungsten, but also has good performance on separation of oxygen ions. When the graphite electrode was applied, the lanthanum ions were separated in the form of lanthanum carbide (LaC₂), while the oxygen ions can be removed in the form of carbon dioxide (CO₂) or carbon monoxide (CO). In addition, only graphite was consumed during the whole separation process, which is why the graphite anode electrode is called the “sacrificial electrode”. Third, First Principle Molecular Dynamics (FPMD) simulations with Vienne Ab initio Simulation Package (VASP) was conducted to study the properties of the fluoride molten salt. In this study, the structure information and enthalpy of formation were obtained. Generally, the simulation process can be divided into four steps: (1) the simulation systems are prepared by packing ions randomly via Packmol package in the simulation cell; (2) an equilibrium calculation is performed to pre-equilibrate the systems; (3) FPMD simulations in an NVT ensemble are implemented in VASP; (4) based on the FPMD simulations results, the first peak radius and the first-shell coordination number were evaluated with partial radial distribution function (PRDF) analysis to determine the statistics of molten salt structure information, while the transport properties, e.g., the self-diffusion coefficient was calculated according to the function of mean square displacement (MSD) of time generated by the Einstein-Smoluchowshi equation. The viscosity and ionic conductivity were obtained by combining the self-distribution coefficient with the Einstein-Stokes formula and Nernst-Einstein equation. / Master of Science / With the fast development of modern society and economy, more and more energy is urgently needed to meet the growth of industry. Since the traditional energy, such as nature gas, coal, has limited storage and not sustainable, nuclear energy has attracted much attention in the past few decades. Although lots of study has been conducted by thousands of researchers which has attributed to application of nuclear power, there are still some concerns in this field, among which, impurities removal is the most difficult part. Fluoride salt cooled high temperature reactor (FHR) is one of the most promising Gen IV reactor types. As the name indicates, molten salt is the coolant to serve as the heat exchanger intermedium. In addition, it’s inevitable that fission products, i.e. lanthanum, moisture, would leak into the coolant pipe, thus affect the molten salt properties, even degrade reactor performance, therefore, those impurities must be removed without introducing new impurities. In this study, the La₂O₃-LiF-NaF-KF (La₂O₃-FLiNaK) system is used to demonstrate impurity separation into molten fluoride salt. First, solubility of lanthanum oxide in FLiNaK has been measured at different temperatures to understand its dissolution mechanisms. Then, electrochemical experiments with tungsten and graphite as working electrodes were conducted individually to demonstrate the separation of the dissolved oxide from the salt. It has been concluded that tungsten performed well to separate La3+, while failed in the separation of O2-. However, graphite working electrode has succeeded in the removal of La³⁺ and O²⁻. Finally, molecular dynamic simulation with first principle was also conducted to further understand the local structure and heat of formation in the molten FLiNaK and La₂O₃-FLiNaK salt.

Thesis advisor: Junwei Bao / The mysteries in chemistry could be reveals by utilization of innovative computational methods and the creative application of advanced modeling techniques. The limitation or difficulties of experimental methods sometimes makes it hard to study the mechanism behind the reaction energy, so computational chemistry could play an important role to investigate and analyze the detailed reaction mechanism and elementary reaction pathways behind a complexed, multi-step chemical reaction. Also, it is important to develop robust and accurate theoretical methods to perform computational and simulation works. We applied multiple computational or simulation models to study various chemical systems, which provided us valuable insights to understand the chemical reactions happened in our daily life. Chapter 1 explores an advanced Gaussian Process (GP)-based optimization approach for the efficient geometry optimization of polypeptides, focusing on reducing computational costs associated with single-point energy (SPE) evaluations in traditional methods. By employing Gaussian Process Regression (GPR) as a surrogate model, the optimization steps are minimized through a surrogate potential energy surface (PES) generated from quantum mechanical data. The study assesses the performance of four kernel types—Matern, squared exponential, rational quadratic, and periodic—within multiple coordinate frameworks, including redundant and non-redundant internal coordinates and Coulombic coordinates. Results indicate that the periodic kernel combined with non-redundant delocalized internal coordinates is the most effective in reducing optimization steps, particularly suited to handle molecular structures with periodic characteristics. Additionally, the rational quadratic kernel shows promise when used with Coulombic coordinates, offering flexibility for functions with varying smoothness. Implemented in the mad-GP framework, this study provides insights into optimizing large biomolecules, such as polypeptides, with significant implications for computational chemistry and biomolecular modeling. We also compared the GP-optimized structures with the AlphaFold-predicted structures to assess their respective effectiveness in accurate structure prediction. This comparison provides insight into the reliability and applicability of each method for modeling polypeptide conformations. Chapter 2 investigates the interaction energies and energy decomposition of van der Waals (vdW) complexes between N6-methyladenosine (m6A) and tryptophan residues in YTH proteins, the readers of m6A modifications on mRNA. Given the role of m6A in cellular processes, structural insights into its interaction with YTH proteins could facilitate therapeutic advancements. We examined the effects of various chemical modifications on tryptophan residues (W465 and W470) in the YTH binding pocket, with the aim of enhancing the CH-π interactions with m6A through modified electron density. Using Density Functional Theory (DFT) and Symmetry-Adapted Perturbation Theory (SAPT), we explored the vdW interactions into electrostatic, dispersion, induction, and Pauli exchange components and identified London dispersion and electrostatics as dominant stabilizing forces. Correlations of these components with molecular descriptors such as polarizability and multipole moments further highlighted the effects of electronic properties on binding. Our results suggest that optimized tryptophan modifications could strengthen m6A recognition, potentially guiding the design of enhanced m6A-binding proteins for applications in RNA biology. Chapter 3 presents a computational analysis of reaction pathways and energy barriers on LiCoO₂ and TiO₂ surface models, exploring their role in promoting reactions critical to lithium-ion battery (LIB) performance and catalytic applications. For LiCoO₂, we examine the dissociation of H₂O₂. Using density functional theory (DFT) and climbing-image nudged elastic band (CI-NEB) calculations, we identified and characterized the elementary steps in the dissociation mechanism, and indicated that the reaction barriers are reduced in the presence of organic species. For TiO₂, we model the adsorption and dissociation of a Li(DME)₃ complex, exploring solvent dissociation and solvent exchange mechanisms in the context of DME ligands. Results show that the TiO₂ surface aids in stabilizing Li⁺ ions after solvent dissociation, and it favors a solvent-exchange pathway with a lower reaction barrier. These insights provide valuable mechanistic detail that help the design of materials. / Thesis (MS) — Boston College, 2024. / Submitted to: Boston College. Graduate School of Arts and Sciences. / Discipline: Chemistry.

III-valent dopants have shown to be most effective in stabilizing the ferroelectric, crystalline phase in atomic layer deposited, polycrystalline HfO₂ thin films. On the other hand, such dopants are commonly used for tetragonal and cubic phase stabilization in ceramic HfO₂. This difference in the impact has not been elucidated so far. The prospect is a suitable doping to produce ferroelectric HfO₂ ceramics with a technological impact. In this paper, we investigate the impact of Al, Y, and La doping, which have experimentally proven to stabilize the ferroelectric Pca21 phase in HfO₂, in a comprehensive first-principles study. Density functional theory calculations reveal the structure, formation energy, and total energy of various defects in HfO₂. Most relevant are substitutional electronically compensated defects without oxygen vacancy, substitutional mixed compensated defects paired with a vacancy, and ionically compensated defect complexes containing two substitutional dopants paired with a vacancy. The ferroelectric phase is strongly favored with La and Y in the substitutional defect. The mixed compensated defect favors the ferroelectric phase as well, but the strongly favored cubic phase limits the concentration range for ferroelectricity. We conclude that a reduction of oxygen vacancies should significantly enhance this range in Y doped HfO₂ thin films. With Al, the substitutional defect hardly favors the ferroelectric phase before the tetragonal phase becomes strongly favored with the increasing concentration. This could explain the observed field induced ferroelectricity in Al-doped HfO₂. Further Al defects are investigated, but do not favor the f-phase such that the current explanation remains incomplete for Al doping. According to the simulation, doping alone shows clear trends, but is insufficient to replace the monoclinic phase as the ground state. To explain this fact, some other mechanism is needed.

Bien que la vulcanisation soit un procédé de réticulation très répandu dans l’industrie du caoutchouc, les mécanismes réactionnels mis en jeu, la structure du matériau formé, et en particulier les environnements chimiques du soufre restent mal connus. Sonder sélectivement les environnements chimiques du soufre par Résonance Magnétique Nucléaire (RMN) pourrait alors apporter de précieuses informations sur la structure locale du matériau. Cependant, les propriétés intrinsèques du seul isotope du soufre observable par RMN (33S) rendent l’étude de son environnement chimique très délicate et nécessitent la mise en oeuvre d’une méthodologie adaptée. Les travaux présentés dans ce manuscrit montrent que l’utilisation simultanée de très hauts champs magnétiques et de méthodes d’acquisitions appropriées peut permettre l’étude de l’environnement chimique du soufre dans les solides par RMN. Des calculs premier principe des paramètres RMN ont été menés et leur comparaison à l’expérience montre qu’il est possible de prédire avec fiabilité les paramètres RMN et d’attribuer les signaux observés à une structure chimique. Les positions et les largeurs des signaux RMN de soufre-33 correspondant à des ponts soufrés ont été calculées à partir de modèles structuraux. Pour de tels environnements, les couplages quadripolaires attendus sont particulièrement forts (CQ > 40 MHz), et donnent lieu à des signaux RMN extrêmement larges dont l’observabilité est évaluée via l’étude du soufre élémentaire. Dans le cas d’élastomères vulcanisés, les résultats de cette étude montrent que l’observation de l’ensemble des différents environnements chimiques du soufre nécessite à priori l’utilisation de très hauts champs magnétiques et de très basses températures. / Sulfur vulcanization is a widely used crosslinking process of elastomers in the rubber industry, but the involved chemical mechanisms and the structure of the crosslinked materials are still poorly understood. Nuclear Magnetic Resonance (NMR) spectroscopy, which allows selectively probing the sulfur chemical environments, can provide new information about the local structure of the crosslinked material. However, due to its intrinsic properties, the observation of the NMR active isotope of sulfur (33S) is challenging in solid materials and requires the use of a specific methodology. In this work, we show that the use of very high magnetic fields and convenient NMR methods allows studying the chemical environment of sulfur in solid materials. First principle computations of the NMR parameters have been performed and compared to experimental results. This comparison shows that the computations lead to a reliable prediction of the NMR parameters and can be used to assign the observed NMR signals to a chemical structure. The NMR parameters characteristic of sulfur atoms involved in crosslinks have been computed from structural models. For such sulfur local environments, extremely large quadrupolar coupling constants (CQ > 40 MHz) and thus ultra broad resonances are expected. The NMR detection limit of sulfur environments giving rise to such very broad lines has been investigated through the 33S NMR study of elemental sulfur. In the case of vulcanized rubbers, the results of this work suggest that the NMR observation of the distinct sulfur chemical environments present in the crosslinked networks requires the use of both ultra high magnetic field and very low temperature.

京都大学 / 0048 / 新制・課程博士 / 博士(工学) / 甲第18310号 / 工博第3902号 / 新制||工||1598(附属図書館) / 31168 / 京都大学大学院工学研究科化学工学専攻 / (主査)教授 長谷部 伸治, 教授 大嶋 正裕, 教授 河瀬 元明 / 学位規則第4条第1項該当 / Doctor of Philosophy (Engineering) / Kyoto University / DFAM

Defects in materials significantly influence their properties and enhance functionality. Hybrid functionals like HSE06, though effective for describing defects, face challenges in geometry optimization for large supercells. The r2SCAN+rVV10+U+Ud method provides a computationally efficient alternative. By selecting appropriate U and Ud values for the d orbitals of host and defect atoms, this method accurately describes defects in materials. Our study on small polaron defects in layered transition-metal oxides demonstrates this. Using literature values for U and Ud, we investigated birnessite (KnMnO2, n = 0.03) and KnNiO2, n = 0.03. With one K atom intercalated in a supercell, both materials show a localized eg polaronic state on the transition metal ion reduced by the K atom, when the geometry is calculated using published U values. The expected Jahn-Teller distortion is not observed when U=Ud=0. In layered cobalt oxide with additional potassium ions (KnCoO2, n = 1.03), a single extra K atom in the supercell leads to four localized electrons in the band gap, using standard U values, and even for U=Ud=0. Monolayer MoS2 exhibits intriguing properties and potential technological applications when subjected to strain. A recent experimental study reported that the bandgap of monolayer MoS2 on a mildly curved graphite surface decreases by 400 meV/% strain under biaxial strain with a Poisson’s ratio of 0.44. We conducted density functional theory (DFT) calculations on a free-standing MoS2 monolayer using the generalized gradient approximation (GGA) PBE, the hybrid functional HSE06, and many-body perturbation theory with the GW approximation using PBE wavefunctions (G0W0@PBE). Our findings indicate that under biaxial strain with the experimental Poisson’s ratio, the bandgap decreases at rates of 63 meV/% strain (PBE), 73 meV/% strain (HSE06), and 43 meV/% strain (G0W0@PBE), which are significantly lower than the experimental rate. Additionally, PBE predicts a reduction rate of 90 meV/% strain for a Poisson’s ratio of 0.25. Spin-orbit correction (SOC) has minimal impact on the bandgap or its strain dependence. We also observed a semiconductor-to-metal transition at 10% tensile biaxial strain and a shift from a direct to an indirect bandgap, aligning with previous theoretical studies. / Physics

Multicomponent high-entropy and amorphous alloys represent relatively new classes of structural materials with complex atomic configurations and exceptional mechanical properties. However, there are several knowledge gaps in the relationships between their atomic structure and mechanical properties. Understanding these critical relationships will enable novel alloy design and tailoring of their mechanical properties for desired engineering applications. In this dissertation, first-principles calculations and molecular dynamics simulations are applied to investigate the local atomic configurations and ordering in high-entropy and amorphous alloys. Our findings suggest that fluctuations in local atomic configurations for high- entropy alloys result in significant changes in stacking fault energy, twin energy, dislocation behavior, dislocation-twin interactions, and critical shear stress. For amorphous alloys or metallic glasses, the short-range order (SRO) and medium-range order (MRO) were found to play decisive roles in determination of their mechanical properties. Structural relaxation was found to lead to shear localization, which was attributed to free volume change and evolution of SRO and MRO to more brittle nature. In contrast, rejuvenated metallic glasses had relatively large and uniform free volume distribution giving rise to homogeneous flow and increased plasticity.

In this work the electronic and structural properties of anatase TiO2 (100) surface and gold adsorption have been investigated by using the first-principles calculations based on density functional theory (DFT). TiO2 is a wide band-gap material and to this effects it finds numerous applications in technology such as, cleaning of water, self-cleaning, coating, solar cells and so on. Primarily, the relation between the surface energy of the anatase (100)-1x1 phase and the TiO2-layers is examined. After an appropriate atomic layer has been chosen according to the stationary state of the TiO2 slab, the adsorption behavior of the Au atom and in the different combinations are searched for both the surface and the surface which is supported by a single Au atom/atoms. It has been observed that a single Au atom tends to adsorb to the surface which has an impurity of Au atom or atoms. Although, the high metal concentration on the surface have increased the strength of the adsorption, it is indicated that the system gains a metallic property which is believed to cause problems in the applications. In addition, the gold clusters of the dimer (Au2) and the trimer (Au3) have been adsorbed on the surface and their behavior on the surface is investigate. It is observed that the interaction between Au atoms in the atomic cluster each other is stronger than that of gold clusters and the surface.

Orientador: Bernardo Laks / Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Fisica Gleb Wataghin / Made available in DSpace on 2018-08-11T12:54:31Z (GMT). No. of bitstreams: 1 Araujo_AlexandreAbdalla_D.pdf: 3128592 bytes, checksum: cb2ac303a68b8fb439a89a0ee1627986 (MD5) Previous issue date: 2008 / Resumo: A Física de superfícies, interfaces e filmes finos vem se desenvolvendo muito rapidamente nas últimas décadas com o aparecimento de inúmeras técnicas experimentais para estudo das propriedades de superfície. Por outro lado, tem ocorrido um grande avanço dos equipamentos de informática e dos métodos computacionais, com o desenvolvimento de novos algoritmos, os quais já permitem o estudo de sistemas mais complexos como interfaces, defeitos, filmes-finos e nanofios, contendo um número cada vez maior de átomos. Um considerável interesse em superfícies e na deposição de filmes finos sobre superfícies, envolvendo metais, tem sido motivado pela possibilidade de se conseguir novas propriedades magnéticas e eletrônicas, incluindo temperaturas acima da temperatura ambiente, visando avanços tecnológicos em dispositivos eletrônicos. Nosso trabalho representa uma estratégia bastante promissora nessa área, pois nele identificamos claramente a possibilidade de produção de filmes finos com caráter ferromagnético half-metallic (isto é, com um canal de condução eletrônico semicondutor e outro metálico). Conforme pudemos mostrar, este caráter foi atingido a partir de pequenas variações de parâmetro de rede, de espessura de filme e de composição atômica. As propriedades observadas em nossos resultados teóricos sinalizam a importância de aplicação de diferentes materiais tais como CrAs, CrTe, CrAs(1-x)Sex, CrAs(1-x)T e x, CrSe(1-x) Tex, objetivando suas utilizações em Spintrônica. Desta forma, realizamos um estudo sistemático desses materiais, verificando suas propriedades eletrônicas e magnéticas e suas viabilidades de aplicações em novos dispositivos. Dois métodos de cálculo de estrutura eletrônica: o RS-LMTO-ASA (Real-Space ¿ Linear Muffin-Tin ¿ Atomic Sphere Approximation) e o FLAPW (Full Potential - Linearized Augmented Plane wave), assim como o método da Matriz Transferência foram utilizados em nossas investigações. Em primeiro lugar, apresentamos estudos teóricos sobre as fases estruturais e magnéticas observadas nas primeiras camadas de filmes finos de CrAs, crescidos sobre substratos de GaAs(001). Esses estudos englobaram processos de otimização de geometria, realizados através do método FLAPW, baseados em cálculos autoconsistentes de primeiros princípios, levando em consideração a polarização de spin. Em segundo lugar, estudamos as propriedades eletrônicas e magnéticas das superfícies CrAs(001) através do RS-LMO-ASA e determinamos as dispersões dos estados eletrônicos de superfície segundo direções de alta simetria na zona de Brillouin bidimensional. A seguir, como os resultados apontaram a possibilidade de obtermos mais materiais com comportamento ferromagnético half-metallic, passamos a investigar toda uma classe de materiais com estruturas volumétricas ou de filmes finos envolvendo os elementos Cr, As, Te, e Se, arranjados em ligas binárias (CrAs, CrSe, CrTe) e ternárias (CrAs(1-x)Sex, CrAs(1-x)T ex, CrSe(1-x)Tex), em diferentes concentrações e diferentes regiões superficiais. Como conseqüência, um amplo conjunto de resultados interessantes foi conseguido, confirmando nossas expectativas de que pequenas variações de parâmetro de rede, de espessura e de composição atômica são ingredientes fundamentais a serem considerados para se atingir uma transição do regime ferromagnético metálico para half-metallic e que isto representa uma área bastante promissora, que deverá estimular novos experimentos, com a produção de novos tipos de filmes finos, com espessura e composição controladas. Por último, apresentamos um estudo teórico do composto Fe2CoAl, no qual a precisão de nossos cálculos é comparada a medidas experimentais / Abstract: In the last decades, the Physics of Surfaces, Thin Films and Interfaces has motivated a great advance of the experimental techniques applied to study surface properties. In addition, a fast progress in the computational area has also occurred, with the development of powered computers, new methods of calculations, and new algorithms, which already allow the description of more complex systems, such as interfaces, defects, thin films and nanowires. A considerable interest in the deposition of thin films on surfaces, involving metals, has been motivated by the possibility of producing new devices using the fascinating electronic and magnetic properties, in order to produce technological advances in electronic devices. This work represents a promising strategy in this area, because we identify, clearly, the possibility of producing thin films with half-metallic character (that is, with a semiconductor electronic spin channel and a metallic spin channel, simultaneously). As we showed, this character was attained from small variations of lattice parameter, film thickness or atomic composition. The results of our theoretical calculations have pointed the importance of some materials such as CrAs, CrTe, CrAs(1-x)S ex, CrAs(1-x)Tex, CrS e(1-x)Tex to be used in the Spintronic branch. So, we carry out a systematic analysis of these new materials, emphasizing its structural, electronic and magnetic properties and the viability of using these materials in new electronic devices. Two different methods of electronic structure calculations: the RS-LMTO-ASA (Real-space - Linear Muffin-Tin - Atomic Sphere Approximation) and the LAPW (Linearized Augmented Plane-Wave), as well as the Matrix Transfer method have been used in our studies. Initially, we present the theoretical results of the structural and magnetic phases, observed in the first layers of thin films of orthorhombic CrAs, grown on a GaAs(001) substrate. Two geometry optimization processes have done with the Full-Potential Linearized Augmented Plane-Wave (FLAPW) method, based on first principles, self-consistent calculations, taking in account the spin polarization, at the scalar relativistic level. Secondly, we study the electronic and magnetic properties of the CrAs(001) surfaces, via the RS-LMTO-ASA, and determined the energy dispersion of the electronic surface states along two highly symmetric directions in the two-dimensional Brillouin zone. Then, as the results suggested the possibility of obtaining new thin films, with ferromagnetic half-metallic behavior, we started to investigate a large class of materials, with volumetric and thin films structures, of binary (CrAs, CrSe, CrTe) and ternary (CrAs(1-x)Sex, CrAs(1-x) Te, CrSe(1-x)Tex) systems, in different atomic concentrations and with different superficial regions. Consequently, a large quantity of interesting results was obtained for these ferromagnetic materials, confirming that small variations of lattice parameters, film thickness and atomic composition are the fundamental ingredients to be considered, in order to reach the transition from metallic regime to ferromagnetic half-metallic regime and that our results can stimulate new experiments with the aim of producing new thin films, with controlled thicknesses and atomic compositions. Finally, we present a theoretical study of the inter-metallic compound Fe2CoAl, by comparing the precision of our calculations with experimental measurements / Doutorado / Física da Matéria Condensada / Doutor em Ciências

Made available in DSpace on 2016-08-18T18:19:27Z (GMT). No. of bitstreams: 1 Edson Nunes Costa Paura.pdf: 4371864 bytes, checksum: eb38ecee742cbbf15a438597d2ab23de (MD5) Previous issue date: 2010-03-10 / In this work the structural and energetic properties of C60@(17,0) carbon peapods bundle were studied under hydrostatic pressure. To study such properties we use ab initio quantum calculations based on the density functional theory in the approach of the generalized gradient approximation. All simulations were performed using the SIESTA code. The results indicate that the bundles in the study present two phase transitions, the first transitions occurring in range 2.0 GPa - 3.0 GPa and the second occurring around 15.0 GPa, in good agreement with the literature. The analysis of electronics properties through energy bands indicates that the ( it Peapods) from P < 3.0 GPa are semiconductor with visible reduction in the energy gap, while above 3.0 GPa the systems become metallic. Also the energy levels of the band are changed according to the hydrostatic pressure is being applied, such as breaking the degeneracy of the levels of valence bands and conduction bands. To each interval of pressure applied we also calculated the relative volume percentual and cohesive energy as a function of pressure. / Neste trabalho foram estudadas as propriedades estruturais, energéticas e eletrônicas de bundles de peapods de carbono C60@(17,0) submetidos à variação de pressão hidrostática. Para estudar tais propriedades, utilizamos cálculos quânticos de primeiros princípios baseados na teoria do funcional da densidade com a aproximação do gradiente generalizado. Todas as simulações foram realizadas com a utilização do código SIESTA. Os resultados encontrados indicam que os bundles em estudo sofrem duas transiçõesde fase, a primeira ocorrendo no intervalo de pressão 2,0 - 3,0 GPa e a segunda ocorrendo entre 15 - 20.0 GPa, em perfeito acordo com a literatura.A análise das propriedades eletrônicas via estrutura de bandas de energia, indica que os peapods para P < 3,0 GPa são semicondutor com visível diminuição do gap de energia, enquanto que acima de 3,0 GPa os sistemas passam a ser metálico. Também os níveis de energia da banda são alterados conforme a pressão hidrostática está sendo aplicada, como por exemplo, a quebra na degenerecencia dos níveis das bandas de valência e condução. Para cada intervalo de pressão aplicada calculamos o percentual do volume relativo e a energia coesiva do sistema.