About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Hume-Rothery Symposium on First-Principles Materials Design
|
Presentation Title |
Computational Design of Multicomponent Nanoparticle Morphologies |
Author(s) |
Christopher M. Wolverton |
On-Site Speaker (Planned) |
Christopher M. Wolverton |
Abstract Scope |
Multicomponent nanoparticles are currently being synthesized and explored in massive high-throughput combinatorial libraries. Despite the large number of nanoparticles synthesized in these experimental “megalibraries”, the design of materials with targeted properties is complicated by the astronomical number of possible compositions, phases, and morphologies. We are developing computational and data-driven tools to enable efficient design and discovery of multicomponent nanoparticle structure. For a given nanoparticle composition, we determine the phases that constitute the nanoparticle by appealing to ground state convex hulls, as obtained from DFT materials databases, such as the Open Quantum Materials Database (OQMD). Armed with knowledge of the phases formed, we predict the nanoparticle shape and the morphology of the phases that constitute the nanoparticle using DFT interfacial and surface properties. We have recently demonstrated (Chen et al., Science 363, 959 2019) that observed nanoparticle morphologies can be explained by this computational approach. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Nanotechnology, Phase Transformations |