About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Algorithm Development in Materials Science and Engineering
|
Presentation Title |
Concurrent Atomistic-continuum Modeling of Materials Synthesis, Structure, and Properties |
Author(s) |
Youping Chen, Yang Li, Adrian Diaz |
On-Site Speaker (Planned) |
Youping Chen |
Abstract Scope |
In this talk we introduce a concurrent atomistic-continuum method for simulation of the nonequilibrium processes of materials synthesis, defect formation, and phonon thermal transport. The theoretical formulation is built on Kirkwood’s statistical mechanical theory of transport processes using a concurrent two-level structural description of crystalline materials. It links and unifies atomistic and continuum descriptions of conservation laws, fluxes, and temperature, naturally leading to a multiscale methodology that can provide a unified treatment for microstructural, mechanical, and thermal transport processes without the need of any empirical rules or parameters. A massive parallel algorithm is developed to implement the formulation in LAMMPS. Numerical examples of concurrent multiscale simulation of the kinetic processes of heteroepitaxy, defect formation during heteroepitaxy, and collective behavior of interfaces, dislocations, and phonons will be present, offering insights into the multiscale dynamic processes, as well as the mechanisms for defect formation, materials failure, and phonon scattering in heterostructures. |
Proceedings Inclusion? |
Planned: |
Keywords |
Modeling and Simulation, Thin Films and Interfaces, Other |