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DATA-DRIVEN FIRST-PRINCIPLES STUDY OF ORDERING PHENOMENA IN COMPLEX ALLOYS
Title
DATA-DRIVEN FIRST-PRINCIPLES STUDY OF ORDERING PHENOMENA IN COMPLEX ALLOYS
Creator
Kim, George
Date
2021
Description
Determining the chemical (dis)ordering behavior in materials such as high entropy alloys (HEAs), and ternary Laves phases is fundamental to...
Show moreDetermining the chemical (dis)ordering behavior in materials such as high entropy alloys (HEAs), and ternary Laves phases is fundamental to developing structure-property relations that can be used as guiding principles for alloy design. A common obstacle in materials engineering is that an improvement of a material property comes at the expense of some other desirable properties. For example, trade-offs may be made between strength and ductility, or strength and density, etc. The large compositional and configuration space of possible HEAs, and Laves phases contain potential candidate materials with a balance of optimized properties and tunable structural and functional properties. However, fully exploring the large compositional and configurational space with experimental or even high-throughput Density Functional Theory (DFT) approaches is infeasible, and as of yet, predictive rules for phase stability and chemical (dis)order in HEAs, and Laves phases are still open questions.In this thesis, a HEA with chemical disorder, Al0.3CoCrFeNi, was studied using complementary experimental, DFT, and ML methods. The chemical disorder within the HEA resulted in a severely distorted lattice leading to a reduction in stiffness. Temperature dependence of chemical ordering behavior is studied in NbTaTiV and NbTaTiVZr HEAs using Monte Carlo (MC) simulations, which predicts short-range ordering (SRO) as well as short-range clustering (SRC) behavior in both HEAs. The compositional dependent behavior of substitutional ordering in two ternary Laves phases is evaluated and compared using cluster expansion (CE) models and Monte Carlo (MC) simulations.
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MICROSTRUCTURE AND MECHANICAL PROPERTIES OF DISCONTINUOUSLY PRECIPITATED NI-CO-AL ALLOYS
Title
MICROSTRUCTURE AND MECHANICAL PROPERTIES OF DISCONTINUOUSLY PRECIPITATED NI-CO-AL ALLOYS
Creator
Ho, Kathy
Date
2022
Description
The study of high temperature structural materials has been one of great interest and immense focus in recent years of research and...
Show moreThe study of high temperature structural materials has been one of great interest and immense focus in recent years of research and development. With the capability of catering to specific needs and applications while being commercially cost-effective, these materials can be synthesized using various types of methods and materials for a large range of applications. In order to implement the advantageous properties of these materials for practical use in service, empirical data relating to the material and mechanical properties of these high temperature structural alloys must first be obtained. This can be achieved through numerous processing methods. One particular method involves precipitation strengthening. Two types of transformation modes include discontinuous and continuous precipitation. Discontinuous precipitation (DP) nucleates at high angle, incoherent grain boundary, grows through grain boundary diffusion, and produces a lamellar structure consisting of alternating layers of γ and γˡ (Ephler, 2004). Continuous precipitation (CP) nucleates within the grain, is controlled through volume diffusion producing, and results in a homogeneous distribution of equilibrium composition precipitates with a spherical/cuboidal morphology. Since both modes of transformation possess a chemical driving force, resulting from the supersaturation of solute, the coexistence of both DP and CP transformation in a material is possible. However, as demonstrated from past studies, the presence of a partial DP transformation in structural alloys is undesirable as detrimental effects on mechanical properties are observed. As a result, numerous studies have focused on suppressing DP all together. In 1972 Erhard Hornbogen hypothesized that a fully DP transformed material would yield superior mechanical properties, similar to pearlite formation in steel, since the lamellar structure would increase barriers to dislocation movement (Hornbogen, 1972). As a result, recent studies have redirected their focus in an effort to encourage DP transformation to completion for improved mechanical properties. Therefore, the purpose of this work was to 1) determine the aging conditions under which a complete, 100% DP transformation would be achieved in select alloys, 2) determine the conditions where optimal precipitate size via CP transformation is obtained to effectively use precipitation strengthening without the concern of over-aging, 3) experimentally compare the material and mechanical properties between 100% DP aged samples and CP aged samples consisting of the optimal precipitate size, 4) compare the mechanical properties between alloys that have undergone a complete DP transformation to commercial alloys currently used in service, and 5) provide empirical data to verify Hornbogen’s claim. The results from this work indicated that 1) a lower aging temperature promote DP transformation while a higher temperature promotes CP transformation, 2) a smaller grain size prior to aging was more favorable for DP transformation while larger grains were favorable for CP transformation, 3) a complete DP transformation was observed for Alloy 9 and Alloy 10 after aging at 500°C for 4 hours and 550°C for 4 hours, 4) Alloy 1, Alloy 3, and Alloy 5 were potentially undergoing a different type of transformation at lower DP aging temperatures, where β phase was present, 5) optimal precipitate size for effective use of precipitation strengthening (CP transformation) was achieved under CP aging conditions 700°C-1HR for Alloy 10 and 750°C-1HR for Alloy 9 and the forged stock bar, 6) a small fraction of DP consistently formed at the grain boundaries of the CP aged samples for all alloy samples, indicating that the nucleation of DP was quick, but growth was limited, 7) mechanical properties of the DP aged samples for Alloy 9, Alloy 10 and the forged bar were superior to their corresponding CP aged samples in terms of the hardness, UTS, and yield stress, but were less ductile than the CP aged samples, and 8) the mechanical properties of DP aged samples for Alloy 9, Alloy 10, and the forged bar were comparable, and at times superior, to the commercially available alloys. Due to limited prior research conducted on the mechanical properties of DP alloys, this investigation serves as a pioneering effort experimentally determine if the mechanical properties of completely DP transformed material are superior to that of CP transformed material, aged to optimal precipitate size, while collecting empirical data to verify Hornbogen’s claim.
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