About this Abstract |
Meeting |
2020 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Discovery and Design of Emerging Materials
|
Presentation Title |
Stable Structures of 2D Materials, Thin Films, and Surface Reconstructions on Substrates using an Evolutionary Algorithm Approach |
Author(s) |
Venkata Surya C. Kolluru, Pushkar Ghanekar, Jeffrey Greeley, Richard Hennig |
On-Site Speaker (Planned) |
Venkata Surya C. Kolluru |
Abstract Scope |
We modified the genetic algorithm for structure prediction (GASP) to find stable substrates for known 2D materials and determine the structural changes induced in 2D films due to the substrate. We implemented a lattice matching algorithm to match the 2D lattice to the selected substrate within a prescribed strain and maximum surface area. The structures are assigned values based on energy and a selected objective function based on adsorption energy per surface atoms or area. We control exploration and exploitation of the potential energy landscape and find low energy structures.
We test our algorithm for the Si (100) surface and correctly predicted the most stable dimer configuration along with close competitors. Currently, we are testing the algorithm with multi-species systems. Stable structures are further investigated at different chemical potentials for analysis of structure change mechanisms. This software package would help accelerate the experimental synthesis of 2D materials and films. |
Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |