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High entropy alloys (HEAs), also referred to as complex concentrated alloys (CCAs), are a relatively new class of alloys that have gained significant attention since 2010 due to their unique balance of properties that include high strength, ductility and excellent corrosion resistance. HEAs are usually based on five or more elements alloyed in near equimolar concentrations, and exhibit simple microstructures by the formation of solid solution phases instead of complex compounds. HEAs have great potential in the design of new materials; for instance, for lightweight structural applications and elevated temperature applications. The relation between grain size and yield strength has been a topic of significant interest not only to researchers but also for industrial applications. Though some research papers have been published in this area, consensus among them is lacking, as the studies yielded different results. Al atom being a large atom causes significant lattice distortion. This work attempts to study the Hall-Petch relationship for Al0.3CoFeNi and Al0.3CoCrFeNi and to compare the data of friction stress σ0 and Hall-Petch coefficient K with published data. The base alloys for both these alloys are CoFeNi and CoCrFeNi respectively. It was observed by atom probe tomography (APT) that clustering of Al-Ni atoms in these two base CCAs was responsible for imparting such high values of K. Additionally the high value of K in the CoCrFeNi HEA can also be attributed to the presence of Co-Cr clusters.

The current work investigates how the interactions among constituent elements in high entropy alloys or complex concentrated alloys (HEA/CCAs) can lead to lattice instability and local chemical ordering which in turn affects the microstructure and properties of these alloys. Using binary enthalpies of mixing, the degree of ordering in concentrated multi-component solid solutions was successfully tailored by introducing Cr, Al and Ti in a CoFeNi HEA/CCA. CoFeNi was selected as the base alloy to achieve a close to random solid solution as indicated by the near-zero binary enthalpies in CoFeNi alloy system. The room temperature tensile properties of these alloys with varied degree of ordering follow a consistent trend where yield stress increased with degree of ordering. This novel approach provides a new alloy design strategy to obtain controlled ordering tendencies and consequently targeted mechanical properties. Further studies on specific alloys have been conducted to utilize this ordering tendency in attaining precipitation strengthening. For this purpose, Al, Ti and Ni were selected to promote ordering and Co, Fe, and Cr were chosen to strengthen the solid solution matrix. In Al0.25CoFeNi HEA/CCA, the ordering tendency between Al and Ni results in a competition between two long-range ordered phases, L12 and B2. While homogenous L12 precipitation takes place at an annealing temperature of 500oC, heterogeneous B2 precipitation occurs at 700oC. At 600oC, this competition between L12 and B2 phases results in a novel nano-lamellar microstructure. The alternating lamellae are mainly FCC and BCC based whose morphology is similar to pearlite in steels. However, the FCC lamella is made up of FCC and L12 phases and the BCC lamella is made up of BCC and B2 phases. A different thermomechanical processing route can be used to obtain the same phase composition but distributed in a nano-grained fashion. This nano-grained microstructure exhibits the best strength-ductility combination in this alloy. Thermomechanical processing can also be used to engineer the transformation pathway of L12 from homogenous to discontinuous precipitation. The homogenous and discontinuous L12 precipitation has been investigated in two different alloys namely, Al0.2Ti0.3Co1.5CrFeNi1.5 and Al0.3Ti0.2Co0.7CrFeNi1.7. While discontinuous precipitation (DP) is generally considered deleterious to mechanical properties, the results from this study suggests that microstructures with DP perform better compared to homogenous L12 up to 500oC. However, beyond 500oC, microstructures with homogenous L12 appears to perform better than discontinuously precipitated FCC+L12 microstructure.

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.

Um novo conceito para o desenvolvimento de ligas metálicas vem sendo estudado pela comunidade científica nos últimos anos, trata-se de ligas com elementos multiprincipais, também conhecidas como ligas de alta entropia (HEAs). HEAs constituídas de metais refratários e alumínio se destacam como possíveis ligas para utilização na indústria aeroespacial por apresentaram alta resistência específica. Dessa forma, torna-se necessário uma investigação das relações de fases envolvendo metais refratários e o alumínio. Para este trabalho, foi escolhido o sistema Al-Nb-V, uma vez que se encontrou apenas uma seção isotérmica experimental completa do sistema e nenhuma avaliação termodinâmica na literatura. Para o desenvolvimento do trabalho, foram produzidas ligas por fusão a arco. As amostras foram tratadas a 1200 °C por 10 dias para a determinação da seção isotérmica do sistema nessa temperatura. A caracterização microestrutural foi realizada por meio de difração de raios X (DRX), microscopia eletrônica de varredura (MEV) e microanálise eletrônica (EDS). Em relação à seção isotérmica disponível na literatura, foram observadas algumas diferenças. A seção da literatura, por exemplo, propõe a estabilidade do composto ternário NbVAl2, o qual não foi encontrado neste trabalho. Os resultados permitiram a determinação de boa parte da seção isotérmica a 1200 °C do sistema Al-Nb-V. Em paralelo, foi realizada uma revisão das avaliações termodinâmicas dos binários disponíveis na literatura. Os dados da literatura e os resultados experimentais obtidos foram utilizados para construir uma base de dados termodinâmicos pelo método Calphad. A modelagem termodinâmica apresenta boa consistência com os resultados experimentais obtidos. / A new concept for the development of metallic alloys has been studied by the scientific community in recent years, which deals with multi-principal element alloys, also known as High Entropy Alloys (HEAs). HEAs with refractory metals and aluminium as constituents are possible alloys for use in the aerospace industry mainly due to their high specific resistance. In this way, the investigation of phase equilibria involving refractory metals and aluminium is required. For this work, the Al-Nb-V system was chosen, since only one complete experimental isothermal section of this system and no thermodynamic assessments were found in the literature. For the development of this work, 23 alloys were produced by arc melting. The alloys were treated at 1200 °C for 10 days to determine the isothermal section of the system at this temperature. The microstructural characterization was performed via X-ray diffractometry (XRD) scanning electron microscopy (SEM) and energy dispersive spectroscopy (EDS). Some discrepancies were observed between the isothermal section available in the literature and the results of the present work. The isothermal section found in the literature, for example, proposes the stability of the ternary compound NbVAl2, which was not found in this work. Based on the present work, a new isothermal section at 1200 °C is proposed for the Al-Nb-V system. Also, a review of the thermodynamic descriptions of the binary systems available in the literature was performed. The literature data and the experimental results were used to build a thermodynamic database using the Calphad method. This preliminary thermodynamic modelling shows good consistency with the experimental results.

The principal objective of this work was to elucidate the effect of microstructural features on the intrinsic dislocation mechanisms in two FCC alloys. First alloy Al0.1CoCrFeNi was from a new class of material known as complex concentrated alloys, particularly high entropy alloys (HEA). The second was a conventional Al-Mg-Sc alloy in ultrafine-grained (UFG) condition. In the case of HEA, the lattice possess significant lattice strain due to the atomic size variation and cohesive energy differences. Moreover, both the lattice friction stress and the Peierls barrier height are significantly larger than the conventional FCC metals and alloys. The experimental evidences, so far, provide a distinctive identity to the nature and motion of dislocations in FCC HEA as compared to the conventional FCC metals and alloys. Hence, the thermally activated dislocation mechanisms and kinetics in HEA has been studied in detail. To achieve the aim of examining the dislocation kinetics, transient tests, both strain rate jump tests and stress relaxation tests, were conducted. Anomalous behavior in dislocation kinetics was observed. Surprisingly, a large rate sensitivity of the flow stress and low activation volume of dislocations were observed, which are unparalleled as compared to conventional CG FCC metals and alloys. The observed trend has been explained in terms of the lattice distortion and dislocation energy framework. As opposed to the constant dislocation line energy and Peierls potential energy (amplitude, ΔE) in conventional metals and alloys, both line energy and Peierls potential undergo continuous variation in the case of HEA. These energy fluctuations have greatly affected the dislocation mobility and can be distinctly noted from the activation volume of dislocations. The proposed hypothesis was tested by varying the grain size and also the test temperature. Activation volume of dislocations was a strong function of temperature and increased with temperature. And the reduction in grain size did not affect the dislocation mechanisms and kinetics. This further bolstered the hypothesis. The second part deals with deformation characteristics of Al-Mg-Sc alloy. The microstructure obtained from the severe plastic deformation (SPD) techniques differ in dislocation density, grain/cell size, and in the grain boundary character distribution. Therefore, it is vital to understand the deformation behavior of the UFG materials produced by various SPD techniques, as the microstructural features basically control the deformation mechanisms. In this study, a detailed analysis was made to understand the deformation mechanisms operative in various regimes of a stress-strain in UFG Al-Mg-Sc alloy produced via friction stir processing. The stress-strain curves exhibited serrations from the onset of yielding to the point of sample failure. The serration amplitude and frequency was higher in UFG material as compared to CG material. Furthermore, the microstructural features that result in the serrated flow were investigated along with the avalanche characteristics. The presence of both ultrafine grains and Al3Sc precipitates were the necessary conditions to reach the critical stress required to push the grain boundary into a critical state to set off an avalanche. The microstructural conditions that did not satisfy both the requirements did not exhibit deep serrations.

abstract: The structural and electronic properties of compositionally complex semiconductors have long been of both theoretical interest and engineering importance. As a new class of materials with an intrinsic compositional complexity, medium entropy alloys (MEAs) are immensely studied mainly for their excellent mechanical properties. The electronic properties of MEAs, however, are less well investigated. In this thesis, various properties such as electronic, spin, and thermal properties of two three-dimensional (3D) and two two-dimensional (2D) compositionally complex semiconductors are demonstrated to have promising various applications in photovoltaic, thermoelectric, and spin quantum bits (qubits).3D semiconducting Si-Ge-Sn and C3BN alloys is firstly introduced. Density functional theory (DFT) calculations and Monte Carlo simulations show that the Si1/3Ge1/3Sn1/3 MEA exhibits a large local distortion effect yet no chemical short-range order. Single vacancies in this MEA can be stabilized by bond reformations while the alloy retains semiconducting. DFT and molecular dynamics calculations predict that increasing the compositional disorder in SiyGeySnx MEAs enhances their electrical conductivity while weakens the thermal conductivity at room temperature, making the SiyGeySnx MEAs promising functional materials for thermoelectric devices. Furthermore, the nitrogen-vacancy (NV) center analog in C3BN (NV-C3BN) is studied to explore its applications in quantum computers. This analog possesses similar properties to the NV center in diamond such as a highly localized spin density and strong hyperfine interactions, making C3BN suitable for hosting spin qubits. The analog also displays two zero-phonon-line energies corresponding to wavelengths close to the ideal telecommunication band width, useful for quantum communications. 2D semiconducting transition metal chalcogenides (TMCs) and PtPN are also investigated. The quaternary compositionally complex TMCs show tunable properties such as in-plane lattice constants, band gaps, and band alignment, using a high through-put workflow from DFT calculations in conjunction with the virtual crystal approximation. A novel 2D semiconductor PtPN of direct bandgap is also predicted, based on pentagonal tessellation. The work in the thesis offers guidance to the experimental realization of these novel semiconductors, which serve as valuable prototypes of other compositionally complex systems from other elements. / Dissertation/Thesis / Doctoral Dissertation Materials Science and Engineering 2020

High entropy alloys (HEAs) are alloys with five or more principal elements. Due to these distinct concept of alloying, the HEA exhibits unique and superior properties. The outstanding properties of HEA includes higher strength/hardness, superior wear resistance, high temperature stability, higher fatigue life, good corrosion and oxidation resistance. Such characteristics of HEA has been significant interest leading to researches on these emerging field. Even though many works are done to understand the characteristic of these HEAs, very few works are made on how the HEAs can be applied for commercial uses. This work discusses the application of High entropy alloys in biomedical applications. The coronary heart disease, the leading cause of death in the United States kills more than 350,000 persons/year and it costs $108.9 billion for the nation each year in spite of significant advancements in medical care and public awareness. A cardiovascular disease affects heart or blood vessels (arteries, veins and capillaries) or both by blocking the blood flow. As a surgical interventions, stent implants are deployed to cure or ameliorate the disease. However, the high failure rate of stents has lead researchers to give special attention towards analyzing stent structure, materials and characteristics. Many works related to alternate material and/or design are carried out in recent time. This paper discusses the feasibility of CoCrFeNiMn and Al0.1CoCrFeNi HEAs in stent implant application. This work is based on the speculation that CoCrFeNiMn and Al0.1CoCrFeNi HEAs are biocompatible material. These HEAs are characterized to determine the microstructure and mechanical properties. Computational modeling and analysis were carried out on stent implant by applying CoCrFeNiMn and Al0.1CoCrFeNi HEAs as material to understand the structural behavior.

This Master’s thesis is focused on theoretical study of the high entropy alloy CoCrNi using ab initio calculations. The focus was on the effect of short range order on the relative stability of FCC and HCP structures and the value of stacking fault energy.The results show increase of stability in both types of structures wtih decreasing number of Cr-Cr nearest neighbours. The effect of the number of Cr-Cr nearest neighbours on the stacking fault energy previously shown in literature was not observed. However the strong dependency was found on the change of short range order caused by the shift of (1 1 1) planes after the transformation from the FCC to HCP structure. The effect of interstitial atoms C a N was also studied. Both these interstitials stabilise FCC structure and thus cause the increase of stacking fault energy. Both interstitials prefer octahedral positions with higher amount of Cr in their nearest neighbour shell.