|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Algorithm Development in Materials Science and Engineering
||Development and Parameterization of Phase-field-crystal Models
||David Montiel, Jason Luce, Guanglong Huang, Katsuyo Thornton
|On-Site Speaker (Planned)
The phase-field-crystal (PFC) methods offer an attractive alternative to traditional simulation methods such as molecular dynamics, kinetic Monte Carlo (KMC), and phase field modeling when atomic details must be described over a diffusive timescale. They can be applied to study a wide variety of material processes such as solidification, coarsening, and dislocation and grain boundary dynamics. However, the modeling and parameterization of the free energy functional that yields suitable energetics for the bulk, interfaces, and defects for a given structure is challenging. In this presentation, the recent developments towards controlling the structure and energetics, as well as other equilibrium properties, will be discussed. Examples will include hexagonal close packed structures as well as two-dimensional materials.
||Planned: Supplemental Proceedings volume