|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Algorithm Development in Materials Science and Engineering
||Integrating Molecular Dynamics and Phase-Field Modeling to Study Oxidation of Iron
||Alireza Toghraee, Mehrdad Sichani, Mohsen Asle Zaeem
|On-Site Speaker (Planned)
Molecular dynamics (MD) and phase-field (PF) modeling are integrated to study oxidation of iron (Fe) in nano and microscales. First, an interatomic potential for Fe-O system is developed by combining the modified embedded-atom method (MEAM) and charge equilibration (Qeq) method potentials to describe the short-range and long-range interactions. Utilizing this potential, oxidation of Fe nanowire and nanoparticle are simulated by MD. Formation energies, interface energies, and elastic constants calculated by MD are fed to a multi-phase field (MPF) model to simulate evolution of Fe oxide microstructures. MPF model is developed for multi-phase oxidation of metallic alloys by utilizing n conserved PF variables to track molar concentrations and m non-conserved PF variables to represent different phases. This model is applied to simulate oxidation of Fe, and the results show that integrating MD and MPF models lead to quantitatively capturing evolution of nano and microstructures of oxidation.
||Planned: Supplemental Proceedings volume