| About this Abstract |
| Meeting |
2010 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Controlling Crystal Structure in Phase Field Crystal Modeling |
| Author(s) |
Michael Greenwood, Nikolas Provatas, Joerg Rottler |
| On-Site Speaker (Planned) |
Michael Greenwood |
| Abstract Scope |
The phase field crystal (PFC) method has emerged as a promising
candidate for modeling materials with atomistic resolution on
mesoscopic time scales. With the currently available (phenomenological)
free energy functionals, however, only lattices with triangular (2D)
or bcc (3D) symmetries can be studied. We extend the free energy
functionals through classical density functional theory to generate
a broader class of crystalline structures in both 2D and 3D.
Specifically, the correlation functions in these energies are
constructed using from the desired lattice and basis structure and the
probability densities of the atomic positions within these lattices. We
apply this method to crystallization from the liquid state and
structural solid-solid transformations. |
| Proceedings Inclusion? |
Definite: A CD-only volume |