| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
Functional Nanomaterials 2024
|
| Presentation Title |
Compressing Gold to the Atomically Thin Extreme: Characterization of EAM Potentials |
| Author(s) |
Tanuj Gupta, Cai Mike Wang, Huijuan Zhao |
| On-Site Speaker (Planned) |
Tanuj Gupta |
| Abstract Scope |
Classical molecular dynamics simulations are employed to investigate the mechanical response of gold under uniaxial compression. The objective is to understand the deformation mechanisum of bulk gold and the formation and structural stability of atomic thin gold nanolayers resulting from the compression process. To accurately predict such process, an appropriate empirical potential is important. We characterize various embedded atom method (EAM) potentials available for gold, assessing their performance at two different temperatures: a low temperature of 10 K and a room temperature of 300 K. By comparing the simulation results with experimental data and first-principle calculations, the objective is to identify the most suitable EAM potential that accurately represents the deformation behavior and formation of atomic thin gold nanolayers. This identified potential can then serve as a reliable reference for future simulations, ensuring the accuracy and validity of subsequent studies in this field. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Nanotechnology, Thin Films and Interfaces |