|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Materials Discovery and Optimization – From Bulk to Materials Interfaces and 2D Materials
||A Three-Dimensional Phase-Field Crystal Model for 2D Materials Using Multiple-Point Correlation Functions
||David Montiel, Guanglong Huang, Matthew Seymour, Nikolas Provatas, Katsuyo Thornton
|On-Site Speaker (Planned)
We introduce a Phase-Field Crystal (PFC) model that uses multiple-point correlation functions to simulate the growth of 2D materials in three dimensions. Our approach is based on the 2D model developed by Seymour and Provatas [Phys. Rev. E 93, 035447 (2016)], in which a three-point correlation term is used to energetically favor structures that feature specific bond angles. However, our PFC model also includes a four-point correlation term, which penalizes structural development in a direction perpendicular to a preferential plane, hence energetically favoring single-layer structures. We show how this model can be applied to study three-dimensional effects, such as buckling due to defect structures. This will allow us to examine how specific defects and grain boundaries affect growth and mechanical properties. Finally, we present examples of how our model can be adapted to study monolayers and multilayers, as well as the interaction of 2D materials with a substrate.
||Definite: None Selected