About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Fundamental Science of Microstructural Evolution and Phase Transformations: An MPMD/FMD/SMD Symposium in Honor of Peter Voorhees
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| Presentation Title |
A phase field crystal model of positive definite density to capture vacancy diffusion |
| Author(s) |
Eric Stimpson, Nigel Goldenfeld, Zhi-Feng Huang |
| On-Site Speaker (Planned) |
Eric Stimpson |
| Abstract Scope |
The phase field crystal (PFC) method, which incorporates atomic length scales and diffusive timescales, has been successfully applied to the study of microstructures and dynamics of a variety of material systems. However, PFC models typically model atomic densities with an order parameter field that permits negative values, leading to unrealistic modeling of vacancy behavior. We present a new PFC model that restores a positive definite density field, permitting an accurate representation of vacancies within the atomic lattice structure and facilitating realistic analysis of vacancy stability and diffusion. The coexistence and transition between different phases and elastoplastic properties of the system are also well captured by the model.
(This work is supported by the National Science Foundation under Grant No. DMR-2006446.) |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Computational Materials Science & Engineering, |