DDFT calibration and investigation of an anisotropic phase-field crystal model

TL;DR

This paper derives an anisotropic phase-field crystal model from density functional theory, explores its morphology diagram, and investigates how anisotropy and undercooling influence nucleation and microstructure formation.

Contribution

It provides a detailed derivation of the anisotropic phase-field crystal model and explores its morphology diagram through numerical simulations, highlighting the effects of anisotropy and undercooling.

Findings

Morphology diagram of stable phases mapped

Influence of anisotropy on nucleation processes analyzed

Impact of undercooling on microstructure formation studied

Abstract

The anisotropic phase-field crystal model recently proposed and used by Prieler et al. [J. Phys.: Condens. Matter 21, 464110 (2009)] is derived from microscopic density functional theory for anisotropic particles with fixed orientation. Further its morphology diagram is explored. In particular we investigated the influence of anisotropy and undercooling on the process of nucleation and microstructure formation from atomic to the microscale. To that end numerical simulations were performed varying those dimensionless parameters which represent anisotropy and undercooling in our anisotropic phase-field crystal (APFC) model. The results from these numerical simulations are summarized in terms of a morphology diagram of the stable state phase. These stable phases are also investigated with respect to their kinetics and characteristic morphological features.