Virtual Design and Optimization of Metallic Glass Alloys
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Date
2011-05-11
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Abstract
Optimizing a material for a specific application usually requires extensive experimental testing in order to find the best composition. The goal of this work is to greatly reduce the amount of experimentation by introducing a means of testing and selecting materials using only first-principles computational methods. For this work, we have aimed to design a metallic glass with low density, low elastic modulus, and high fracture toughness using molecular dynamics. Metallic glasses are non-equilibrium metallic alloys that lack the long range order characteristic of conventional metals. They are well-suited for testing this design technique because they currently lack methods for tuning properties and have no micron or larger-scale microstructure. This lack of large-scale features allows them to be effectively modeled using atomistic simulation techniques, which are required in order to directly study the influence of changing alloy composition. To manage the design process, we have developed a software system capable of handling the composition optimization automatically. With this tool and the use of high-performance computing, we have been able to identify an alloy composition with an optimal balance of the desired properties. This result was then combined with methods to predict glass-forming ability from atomistic modeling. With these to newly-developed techniques, it was possible to identify both the ideal composition and the closest glass-forming alloy completely from simulation, which will now be fabricated and tested.
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Engineering: 2nd Place (The Ohio State University Denman Undergraduate Research Forum)
Keywords
materials science, metallic glasses, computational design, atomic-scale simulation