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Diamond thin films on Fe based materials (ferrous alloys) for the purpose of improving their surface properties such as wear and corrosion resistance have been investigated. There are main barriers restricting the quality and adhesion of diamond coatings on Fe based materials. Firstly, the incubation time of diamond nucleation is long due to the high solubility of carbon in Fe. Secondly, graphite soot forms before diamond nucleation due to the catalytic effect of Fe for formation of graphitic carbon. Thirdly, high internal stress remains at the interface which is induced by the large difference in the thermal expansion coefficients of diamond and most of the Fe based materials. Surface modification and interlayers are two important approaches to overcome these problems. In this work, the effect of Cr content in Fe-Cr alloys on diamond nucleation and growth is being studied in order to clarify the mechanisms of Cr in diamond deposition. Furthermore, in order to enhance the adhesion and quality of diamond coatings, Al based interlayers are being investigated on ferrous alloys. Fe-Cr alloys (with 20~80 wt.% Cr) were exposed to a CH4-H2 mixture in a microwave plasma enhanced chemical vapor deposition (MPCVD) reactor. Severe metal dusting and carburization were observed on the alloys with low Cr content and diamond did not nucleate on those alloys until a graphite intermediate layer had been formed, which takes a long incubation time. Increasing Cr concentration in the Fe-Cr alloys promotes the formation of a Cr carbide buffer layer, which inhibits metal dusting and the formation of graphite soot. Consequently, diamond nucleation and growth can be greatly enhanced, and continuous diamond films with enhanced adhesion have been deposited on the Fe-80Cr alloys. Al based interlayers including Al and Al/AlN interlayers were deposited on ferrous alloys (SS316 and Kovar: FeNiCo) to enhance diamond deposition. The deposition was carried out in a microwave plasma chemical vapor deposition (MPCVD) reactor using a CH4-H2 mixture. The obtained samples were characterized using X-ray diffraction (XRD), scanning electron microscopy (SEM), Raman spectroscopy, synchrotron-based X-ray absorption spectroscopy (XAS) and indentation testing. The results show that a single Al layer can effectively suppress the formation of graphite at the interface and the inward diffusion of carbon into Fe based substrates, and thereby enhances diamond nucleation and growth. The dual layers of Al/AlN can further enhance the adhesion of diamond coatings comparing with the single Al interlayer.

This thesis presents experimental studies of the electronic and magnetic properties of several iron-based unconventional superconductors, primarily using the techniques of magnetotransport and torque magnetometry in high magnetic fields and synchrotron-based angle-resolved photo-emission spectroscopy (ARPES). Superconductivity in the iron-based superconductors is always found in proximity to a magnetic phase, and the details of the electronic structure and Fermi surface are also important in determining the strength of interactions, and ultimately superconductivity. This motivates the experimental studies of electronic, magnetic and superconducting properties of Fe-based superconductors presented in this thesis. First, quantum oscillation measurements using high-field torque magnetometry are used to provide a partial determination of the Fermi surface of superconducting LiFeAs. The data are compared with density functional theory calculations, finding strong mass enhancements on the observed electron bands, however the hole bands are not observed. A large portion of this thesis concerns experiments on FeSe, which uniquely has a structural transition but is not magnetically ordered at any temperature. High field magnetotransport measurements show quantum oscillations, revealing small quasi-two dimensional Fermi surfaces, and it is argued that both hole and electron pockets are observed. The low-temperature Fermi surface consisting of one hole pocket and two electron pockets is also deduced from low-field magnetotransport. ARPES studies show that both hole and electron pockets undergo a significant elongation when cooling through the structural transition at ~90 K, interpreted as the result of orbital order. Measurements of the resistivity anisotropy above the structural transition are used to show that the structural distortion is electronically-driven. By combining these data sets, a complete picture of the symmetry-broken electronic structure of FeSe is constructed. The final chapter concerns another iron-based superconductor with a more complex crystal structure, the so-called ``10-3-8" phase, and in particular finds an unusual field-induced magnetic transition.

We carried out systematic neutron scattering experiments to investigate the magnetic properties and their relationship to the high-$T_c$ superconductivity, when the materials are tuned from their antiferromagnetic (AF) parent compounds to the superconducting regime. We observed resonance mode in the electron doped cuprate Nd$_{1.85}$Ce$_{0.15}$CuO$_4$, demonstrating that the resonance is a general phenomenon in cuprate superconductors regardless of hole- or electron-doping. In Pr$_{0.88}$LaCe$_{0.12}$CuO$_4$, the local susceptibility displays two distinct energy scales that are broadly consistent with the bosonic modes revealed by scanning tunneling microscopy experiments. These results indicate the presence of very strong electron spin excitations couplings in electron doped cuprates. Shortly after the discovery of high-$T_c$ superconductivity in the Fe pnictides, we discovered that the magnetic phase diagram of CeFeAsO$_{1-x}$F$_x$ is remarkably similar to that of the cuprates. Besides CeFeAsO, similar magnetic and lattice structures are also observed in PrFeAsO and SrFe$_2$As$_2$ systems. Neutron scattering measurements show that in SrFe$_2$As$_2$, the spectrum of magnetic excitations consists of a Bragg peak at the elastic position, a spin gap, and sharp spin-wave excitations at higher energies. Based on the observed dispersion relation, we estimated the effective magnetic exchange coupling using a Heisenberg model. In order to study the nature of the exchange interactions in the parent compound of Fe pnictides, we studied the high energy spin-wave excitations in CaFe$_2$As$_2$. Although the spin waves in the entire Brillouin zone can be described by an effective three-dimensional anisotropic Heisenberg Hamiltonian, the magnetism in this system is neither purely local nor purely itinerant; rather it is a complicated mix of the two. When the Fe pnictide is tuned into superconducting regime with doping, the low energy spin fluctuation is dominated by a resonance mode. In the optimally electron doped BaFe$_{1.9}$Ni$_{0.1}$As$_2$, application of a magnetic field that suppresses the superconductivity and superconducting gap energy also reduces the intensity and energy of the resonance. These results suggest that the energy of the resonance is proportional to the electron pairing energy, and thus indicate that spin fluctuations are intimately related to the mechanism of high $T_c$ superconductivity.

Rapid solidification experiment on Fe-Cr-Mo-Mn-Si-C alloy was performed to investigate metastable phases formed during the solidification. A wide range of cooling rate was used to analyse the sample from melt spinning technique (~107 K/s) to water quenching method (~102 K/s). A single phase featureless structure was obtaind initially in the melt spinning experiment for 77Fe-8Cr-6Mn-5Si-4C alloy. Reduction of C and addition of Mo led to form a complete featureless structure for 2.85 mm rod for 72.8Fe-8Cr-5Mo-6Mn-5Si-3.2C. Subsequent investigation of influence of Mo, Cr and Mn on the single phase featureless structure concludes that 7.5 mm thick complete featureless phase could be formed at 63.8Fe-15Cr-7Mo-6Mn-5Si-3.2C alloy composition. In a separate attempt, powder samples of 40 μm dia. size complete featureless powders were produced for three slightly different compostions for the same alloy system. Characterisation of the featureless phases reveals that it could be a single phase metastable structure of ε phase or austenitic solid solution with high amount of alloying element dissolved in it. Subsequent heat treatment of this featureless phase of the rod and the powder at different temperatures formed bainitic ferrite with fine carbides dispersed in the austenitic matrix. Hardness values measured on featureless phase found to have influenced by the alloying element specially Mo, Cr and Mn. In an attempet to improve clean melting condition to extend the featureless phase and to form amorphous, an elliptic short arc lamp vaccum furnace was designed with 10 kW lamp power. Around 30 g of iron based alloy system was melted and cast as a 7 mm rod sample in a copper mould. Design details of new mirror and the lamp furnace are presented. In a separate study, influence of the melt temperature on Al-Y and Al-Si alloys were investigated by levitaion casting in a silver mould at around 2000 K/s cooling rate. Plate like structure of Al8Y3 primary phase was observed at low melt temperature with small percentage of peritectic transformation of Al8Y3 and liquid melt into Al9Y2. A pre-dentritic star like crystal of Al3Y was observed in a fine eutectic matrix at very high melt temperature. Amount and number of primary Si crystals formed in a unit area during the solidification increases as the melt temperature increases. / QC 20100805

Thesis advisor: Ilija Zeljkovic / The splendid world of quantum materials is being unveiled in modern condensed matter physics, thanks to the advanced material synthesis methods, refined experimental probing techniques and deeper theoretical understanding. Unconventional superconductivity and topological phenomena are two of the main themes in this realm. Many outstanding problems are waiting to be solved and there is also a great potential in future technological applications. Among many routes of studying the quantum materials, creating thin film structures provides a special opportunity to learn the physical properties in low dimensions, to explore the effect of substrate and strain and to make novel electronic devices.In this thesis, I will present successful molecular beam epitaxy thin film synthesis of: (1) unconventional superconductor FeSe, (2) topological insulator Bi2Se3 doped with magnetic Fe atoms and (3) kagome structure magnets FeSn and Fe3Sn2. For (1), I will describe the finding of a dislocation network, its impact on the spatially-modulated strain field and its interesting interplay with the spontaneous symmetry-broken nematic phase. This is a new finding in the FeSe/SrTiO3 heterostructure and also provides fresh insights in the understandings of nematicity. For (2), I will show how we cross-check the doping ratio using different characterization techniques. Our observation indicates the possible formation of Fe clusters or impurity phases and sets the foundation for future synthesis of similar structures. For (3), I will demonstrate the novel selective synthesis of FexSny thin films. A plethora of spectral features were found in Fe3Sn2, implying a link with the Weyl physics. The FexSny thin films can potentially be a platform for the exploration of correlated, topological quantum phases in low dimensions. / Thesis (PhD) — Boston College, 2022. / Submitted to: Boston College. Graduate School of Arts and Sciences. / Discipline: Physics.

Grande parte dos componentes mecânicos e estruturas são solicitados por carregamentos que variam com o tempo e frequentemente falham por fadiga. Neste sentido, é indubitável que o modo de falha por fadiga seja considerado no projeto mecânico de componentes, equipamentos e estruturas sujeitas a carregamentos cíclicos. Os livros de projetos de máquinas ainda são os mais utilizados na indústria como referência teórica e prática ao dimensionamento contra a fadiga de produtos. Entretanto, muitos deles ainda não incluem as últimas descobertas e metodologias mais modernas para o cálculo de durabilidade de estruturas. Adicionalmente, de uma maneira geral, grande parte dos livros especializados em fadiga também não trazem informações detalhadas sobre a previsão de vida em fadiga sob a ótica do projeto mecânico, como a análise utilizando critérios de Fadiga Multiaxial e a análise de fadiga baseada em Elementos Finitos (FE-Based Fatigue Analysis). Baseado neste cenário, este trabalho tem o objetivo de propor um procedimento para avaliar a vida em fadiga de componentes e estruturas reunindo os métodos mais recentes utilizados nesta área. Dentre os vários assuntos incluídos no procedimento proposto, destacam-se: as importantes contribuições propostas pelo Conselho Alemão de Pesquisa em Engenharia (FKM-Guideline); a utilização de Análise por Elementos Finitos (FEA) na previsão de vida em fadiga; o cálculo do fator de tensão média utilizando pseudo tensões provenientes de FEA; a contabilização do efeito de entalhe em componentes com geometria complexa utilizando o Método do Gradiente de Tensão Relativo em conjunto com FEA, que pode ser aplicado tanto em carregamento uniaxial quanto em carregamento multiaxial; a contabilização do dano por fadiga em carregamento multiaxial de amplitude variável; a densidade da malha de elementos finitos adequada para utilizar em fadiga computacional; e a aplicação da teoria e dos critérios de Fadiga Multiaxial, principalmente em FE-Based Fatigue Analyses, cuja utilização é imprescindível em estruturas sujeitas a tensões cíclicas em mais de uma direção (x,y,z). / Most of mechanical components and structures are subjected to time varying loading and therefore often present fatigue failure. Therefore, it is essential to consider the fatigue failure mode in the project of components, machines and structures under cyclic loading. Design of Machine Elements books are still the most used in industry as theoretical and practical reference for designing products against fatigue. However, many of them still do not include the latest findings and methodologies used in fatigue life assessment of structures. Additionally, overall, most of the specialized fatigue books also do not include detailed information about fatigue life assessment in a mechanical project view, as the fatigue analysis using Multiaxial Fatigue criteria and the fatigue life prediction using the Finite Element Method (FE-Based Fatigue Analysis). Based on this fact, this thesis proposes a procedure for predicting component and structures fatigue life, gathering together the most recent methods used in the fatigue area. Among the several subjects included in this procedure, we can highlight: the important contributions of the German Engineering Research Council (FKM-Guideline); the use of Finite Element Analysis (FEA) in the fatigue life assessment; the calculation of the mean stress factor using the pseudo stresses from FEA; the computation of the notch eect in geometrically complex components using the Relative Stress Gradient Method in conjunction with FEA, method which can be applied both in uniaxial loading and multiaxial loading; the estimation of the fatigue damage in structures under variable amplitude multiaxial fatigue loading; the selection of an adequate Finite Element mesh density to use in computational fatigue; and the aplication of the Multiaxial Fatigue theory and criteria, specially in FE-Based Fatigue Analyses, of which use is essential in structures under ciclic stresses in 2 or 3 directions (x,y,z).

Grande parte dos componentes mecânicos e estruturas são solicitados por carregamentos que variam com o tempo e frequentemente falham por fadiga. Neste sentido, é indubitável que o modo de falha por fadiga seja considerado no projeto mecânico de componentes, equipamentos e estruturas sujeitas a carregamentos cíclicos. Os livros de projetos de máquinas ainda são os mais utilizados na indústria como referência teórica e prática ao dimensionamento contra a fadiga de produtos. Entretanto, muitos deles ainda não incluem as últimas descobertas e metodologias mais modernas para o cálculo de durabilidade de estruturas. Adicionalmente, de uma maneira geral, grande parte dos livros especializados em fadiga também não trazem informações detalhadas sobre a previsão de vida em fadiga sob a ótica do projeto mecânico, como a análise utilizando critérios de Fadiga Multiaxial e a análise de fadiga baseada em Elementos Finitos (FE-Based Fatigue Analysis). Baseado neste cenário, este trabalho tem o objetivo de propor um procedimento para avaliar a vida em fadiga de componentes e estruturas reunindo os métodos mais recentes utilizados nesta área. Dentre os vários assuntos incluídos no procedimento proposto, destacam-se: as importantes contribuições propostas pelo Conselho Alemão de Pesquisa em Engenharia (FKM-Guideline); a utilização de Análise por Elementos Finitos (FEA) na previsão de vida em fadiga; o cálculo do fator de tensão média utilizando pseudo tensões provenientes de FEA; a contabilização do efeito de entalhe em componentes com geometria complexa utilizando o Método do Gradiente de Tensão Relativo em conjunto com FEA, que pode ser aplicado tanto em carregamento uniaxial quanto em carregamento multiaxial; a contabilização do dano por fadiga em carregamento multiaxial de amplitude variável; a densidade da malha de elementos finitos adequada para utilizar em fadiga computacional; e a aplicação da teoria e dos critérios de Fadiga Multiaxial, principalmente em FE-Based Fatigue Analyses, cuja utilização é imprescindível em estruturas sujeitas a tensões cíclicas em mais de uma direção (x,y,z). / Most of mechanical components and structures are subjected to time varying loading and therefore often present fatigue failure. Therefore, it is essential to consider the fatigue failure mode in the project of components, machines and structures under cyclic loading. Design of Machine Elements books are still the most used in industry as theoretical and practical reference for designing products against fatigue. However, many of them still do not include the latest findings and methodologies used in fatigue life assessment of structures. Additionally, overall, most of the specialized fatigue books also do not include detailed information about fatigue life assessment in a mechanical project view, as the fatigue analysis using Multiaxial Fatigue criteria and the fatigue life prediction using the Finite Element Method (FE-Based Fatigue Analysis). Based on this fact, this thesis proposes a procedure for predicting component and structures fatigue life, gathering together the most recent methods used in the fatigue area. Among the several subjects included in this procedure, we can highlight: the important contributions of the German Engineering Research Council (FKM-Guideline); the use of Finite Element Analysis (FEA) in the fatigue life assessment; the calculation of the mean stress factor using the pseudo stresses from FEA; the computation of the notch eect in geometrically complex components using the Relative Stress Gradient Method in conjunction with FEA, method which can be applied both in uniaxial loading and multiaxial loading; the estimation of the fatigue damage in structures under variable amplitude multiaxial fatigue loading; the selection of an adequate Finite Element mesh density to use in computational fatigue; and the aplication of the Multiaxial Fatigue theory and criteria, specially in FE-Based Fatigue Analyses, of which use is essential in structures under ciclic stresses in 2 or 3 directions (x,y,z).

In this study molecular dynamics simulation program in NVT ensemble using Velocity Verlet integration was written in order to investigate the glass forming ability of two metallic systems. The Zn-Mg system, one of the frontiers of simple metal-metal metallic glasses and Fe-B, inquiring attention due to presence of many bulk glass forming alloy systems evolved from this binary with different alloying element additions. In addition to this, atomistic calculations on the basis of ordering were carried out for both Zn-Mg and Fe-B systems. Ordering energy values are calculated using electronic theory of alloys in pseudopotential approximation and elements which increase the ordering energy between atoms were determined. The elements which increase the ordering energy most were selected as candidate elements in order to design bulk amorphous alloy systems. In the experimental branch of the study centrifugal casting experiments were done in order to see the validity of atomistic calculations. Industrial low grade ferroboron was used as the master alloy and pure element additions were performed in order to constitute selected compositions. Fe62B21Mo5W2Zr6 alloy was successfully vitrified in bulk form using nearly conventional centrifugal casting processing. Specimens produced were characterized using SEM, XRD, and DSC in order to detect the amorphous structure and also the crystalline counterpart of the structure when the cooling rate is lower. Sequential peritectic and eutectic reaction pattern was found to be important for metallic glasses which can be vitrified in bulk forms with nearly conventional solidification methods.

In this study a series of novel Fe-based materials derived from a bulk metallic glass-forming composition was investigated to improve the ductility of this high-strength glassy alloy. The interplay between the factors chemistry, structure and resulting mechanical properties was analyzed in detail. It has been recognized that subtle modifications of the chemical composition (carbon addition) lead to appreciable changes in the phase formation, which occurs upon solidification (from a single-phase structure to composite materials). As a consequence, significant differences in the mechanical response of the particular samples have been observed. The materials developed here were fabricated by centrifugal casting. To explore the structure features of the as-cast cylinders, manifold experimental techniques (X-ray diffraction, optical, as well as electron microscopy) were employed. The occurrence of the numerous reflections on the X-ray diffraction patterns has confirmed the crystalline nature of the studied Fe-based alloy systems. The subsequent extensive research on their deformation behavior (Vickers hardness and room temperature compression tests) has revealed that, although the glass-forming ability of the investigated compositions is not high enough to obtain a glassy phase as a product of casting, excellent mechanical characteristics (high strength - comparable to that of the reference bulk metallic glass (BMG) - associated with good ductility) were achieved for the “composite-like” alloys. In contrast, the single phase cylinders, subjected to compressive loading, manifested an amazing capacity for plastic deformation – no failure occurred. The fracture motives developed during deformation of the “composite-structured” samples were studied by scanning electron microscopy. The main emphasis has been put on understanding the mechanisms of crack propagation. Owing to the structural complexity of the deformed samples, it was crucial to elucidate the properties of the individual compounds. Based on the obtained results it was concluded that the coexistence of a soft f.c.c. γ-Fe phase in combination with a hard complex matrix is responsible for the outstanding mechanical response of the tested composites. While the soft particles of an austenite contribute to the ductility (they hinder the crack propagation and hence, cause unequivocal strain-hardening), the hard constituents of the matrix phase yield the strength.