About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Algorithm Development in Materials Science and Engineering
|
Presentation Title |
J-8: DFT-based Kinetic Monte Carlo Framework for the Growth of Multiphase Thin Films |
Author(s) |
Ahmad Ahmad, Haiyan Wang, Anter El-Azab |
On-Site Speaker (Planned) |
Ahmad Ahmad |
Abstract Scope |
A multi-scale framework that describes the growth of multiphase heteroepitaxial systems using the kinetic Monte Carlo (kMC) scheme has been developed. A density-functional theory (DFT) approach has been used to parameterize the bonding energies and kinetic barriers required for the implementation of this kMC scheme. Since the structure of lattice mismatch is believed to have an impact on the configurational microstructure of the multiphase system, an elastic solution is obtained via a homogenization scheme using Fast Fourier Transform (FFT) for heterogeneous elastic media with lattice and modulus mismatches, which is used in conjunction with the kMC method to assess the effect of local strain at the nanoscale on adatom diffusion on the surface. In this talk, the structure of the kMC code and its parallelization along with its coupling with the mechanical solver will be presented. Simulation and modeling results will be discussed too. |
Proceedings Inclusion? |
Planned: |
Keywords |
Modeling and Simulation, Computational Materials Science & Engineering, |