| About this Abstract |
| Meeting |
MS&T22: Materials Science & Technology
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| Symposium
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Integration between Modeling and Experiments for Crystalline Metals: From Atomistic to Macroscopic Scales IV
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| Presentation Title |
Multiscale Modeling of the Microstructural Dependence of Degradation Initiation in Al and Ti |
| Author(s) |
Brandon Wood, Tuan Anh Pham, Tae Wook Heo, Christine Orme, Jennifer Rodriguez, James Chapman, Tim Hsu, Yakun Zhu, Ryan Mullen, Nir Goldman, Seongkoo Cho, Nathan Keilbart, Kyoung Kweon |
| On-Site Speaker (Planned) |
Brandon Wood |
| Abstract Scope |
Degradation of structural metals carries significant cost burdens. The earliest stages of degradation are often difficult to characterize, making computational methods imperative for assessing structure-property relations if the large range of spatiotemporal scales can be spanned. Our team has been developing and applying multiscale approaches, combined with detailed characterization, to understand early-stage metal degradation via two distinct modes: hydriding and aqueous corrosion. First, I will show how atomic-scale grain boundary models can be combined with graph-theoretic approaches and mesoscale models to predict the effects of microstructure and local atomic structure on the hydrogen permeability of Ti and its native oxide layer. Second, I will show how the microstructural dependence of aqueous corrosion kinetics of polycrystalline Al can be deciphered by combining grain orientation-aware electrochemical kinetics simulations, local-probe characterization, and graph neural network approaches. Performed under the auspices of the U.S. DOE by LLNL under Contract DE-AC52-07NA27344. |