|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Materials Science and Engineering for Nuclear Energy
||Molecular Dynamics Study of Defect-grain Boundary Interactions in Irradiated PyC-like Configuration
||Rong Li, Li Yang, Bing Liu, Daniel Schappel, Brian Wirth
|On-Site Speaker (Planned)
Classical molecular dynamic simulations have been used to examine defect-grain boundary (GB) interactions and atomistic microstructure evolution at displacement cascades in pyrocarbon (PyC)-like configuration. We report various PyC-like morphologies formed from a unique structural pattern containing pentagons, hexagons, and heptagons, resulting from local rearrangements during the displacement cascades in pristine graphite. Created extended defect lines and GBs are simulated over a range of misorientation angles from 0。 to 60。. Some insights into multiple effects are revealed on defect-GB interactions in PyC from GB angle, density and distribution. The present work also demonstrates the dependence of GB sink efficiency on cascade energies. The results present less defects in the bulk from a smaller GB angle due to larger positive stresses for a preferential absorption of interstitials. The collision sequences are observed to be stopped by the GBs at low energies but cross the GB barrier at higher energies.
||Planned: Supplemental Proceedings volume