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About this Abstract
Meeting 2022 TMS Annual Meeting & Exhibition
Symposium Algorithm Development in Materials Science and Engineering
Presentation Title Measuring Individual Grain Boundary Diffusivity Measurements in Polycrystal Molecular Dynamics Simulations
Author(s) David Page, Christian Kurniawan, Oliver K Johnson, David T Fullwood, Eric R. Homer
On-Site Speaker (Planned) David Page
Abstract Scope The diffusion of species at grain boundaries can plan an important role in numerous materials processes. Because each grain boundary can be unique and bicrystals only allow diffusion measurements of a single grain boundary at a time, this complicates the acquisition of data. We develop a method to calculate the full hydrogen diffusivity tensor for each unique grain boundary region between two grains in nickel polycrystals using molecular dynamics simulations. This method allows dozens of general-type grain boundaries to be examined in a single simulation. We examine two different grain sizes and discuss the overall effectiveness of the method.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, Modeling and Simulation,

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