|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Methods for Spatio-temporal Scale-bridging: from Atomistics to Mesoscale
||Defects in Phase-Field Crystal Models: Comparison to Molecular Dynamics
||David Montiel, Jason Luce, Bradley Hodge, Philip Goins, Elizabeth Holm, Katsuyo Thornton
|On-Site Speaker (Planned)
The phase-field crystal (PFC) model is emerging as a promising tool for predicting material properties and behavior. One of the strengths of the PFC model is its ability to resolve individual atoms while capturing behaviors that are observed at diffusive time scales. As such, the PFC model acts as a bridge between atomistic models and mesoscale models. In this talk, we will discuss two of our recent works on PFC: (1) equilibrium grain boundary structures and predicted energies and (2) diffusion of individual vacancies in the Vacancy Phase-Field Crystal model. In both cases, we make comparisons to molecular dynamics simulations to quantify the similarities and differences between the PFC predictions and those of atomistic models. These comparisons allow for improved parameterization of the PFC models.
||Planned: A print-only volume