About this Abstract |
Meeting |
2021 TMS Annual Meeting & Exhibition
|
Symposium
|
Algorithm Development in Materials Science and Engineering
|
Presentation Title |
Computational Synthesis of Substrates by Crystal Cleavage |
Author(s) |
Joshua Paul, Alice Galdi, Richard G Hennig |
On-Site Speaker (Planned) |
Joshua Paul |
Abstract Scope |
The discovery of novel substrate materials has been dominated by trial and error, opening the opportunity for a systematic search. To identify stable crystal surfaces, we generate bonding networks for materials from the Materials Project database with few-atom primitive cells. For three-dimensional crystals, we systematically break up to three bonds in the atomic bonding network to generate cleaved surfaces. We identify 4,708 unique surfaces across 2,136 bulk crystals. We create monolayers of these surfaces and calculate the work of adhesion and the partially-relaxed surface energy using DFT to discover over 3,500 potential substrates. Following, we relate the work of adhesion and the bonding character of the precursors. The resulting substrate database is epitaxially matched to various thin-film systems to demonstrate the potential impact of the database. The open-source database of substrates and their properties is being made available at MaterialsWeb.org. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, |