Concurrent Integration of Science-Based Mechanistic Relationships with Computational Thermodynamics and Kinetic Simulations for Strengthening Magnesium Alloys at Elevated Temperatures
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Integrated computational materials engineering approaches to alloy development leverage the hierarchical, interconnected nature of materials systems to rapidly optimize material performance. Particular emphasis is placed on the use of predictive models and simulation tools to elucidate fundamental relationships within the processing-structure-processing materials paradigm. For the current work, computational simulation results were used in combination with mechanistic, science-based models to assist alloy design. Two case studies are presented as illustrative examples that focus on high-temperature magnesium (Mg) alloy development. Solid solution strengthening potency and solute-based effects on creep rate were discussed in the first case study to guide strategies for solute selection in alloy development. This analysis was completed through the identification of composition-sensitive microstructural parameters that were subsequently evaluated in a predictive fashion. The second case study used computational thermo-kinetic simulations to evaluate Mg alloy precipitate systems for their ability to nucleate a high number density of coarsening-resistant particles. This nucleation and growth analysis was then applied to a Mg-Sn-Al alloy to highlight the utility of the current methodology in predicting multicomponent alloy precipitation behavior. This paper ultimately seeks to provide insight into an integrative approach that captures the important underlying material physics through relationships parameterized by descriptive thermodynamic and kinetic factors, where these factors can be readily calculated with a commercially available suite of computational tools in concert with accessible data in the literature.
KeywordsCreep Rate Stack Fault Energy Solid Solution Strengthen Integrate Computational Material Engineer Solid Solution Matrix
The authors would like to acknowledge the financial assistance of the National Science Foundation under award number DMR-0845868 and the Department of Energy Office of Science Graduate Fellowship Program, administered by ORISE-ORAU (Contract #: DE-AC05-06OR23100). Additionally, Thermo-Calc Software is gratefully acknowledged for providing the thermodynamic database utilized in this study.
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