Phase-field Crystals with Elastic Interactions

TL;DR

This paper introduces an advanced phase-field crystal model that incorporates elastic interactions and crystal plasticity, enabling long-time simulations of microstructural evolution at atomic scales.

Contribution

The novel extension allows for elastic interactions and plasticity within the PFC framework, bridging atomic-scale dynamics with longer time scale phenomena.

Findings

Simulated grain growth consistent with nanocrystal microstructures.

Modeled elastic wave propagation on intermediate time scales.

Captured elasto-plastic deformation behaviors accurately.

Abstract

We report on a novel extension of the recent phase-field crystal (PFC) method introduced in [Elder et al., Phys. Rev. Lett., Vol. 88, 245701:1-4 (2002)], which incorporates elastic interactions as well as crystal plasticity and diffusive dynamics. In our model, elastic interactions are mediated through wave modes that propagate on time scales many orders of magnitude slower than atomic vibrations but still much faster than diffusive times scales. This allows us to preserve the quintessential advantage of the PFC model: the ability to simulate atomic-scale interactions and dynamics on time scales many orders of magnitude longer than characteristic vibrational time scales. We demonstrate the two different modes of propagation in our model and show that simulations of grain growth and elasto-plastic deformation are consistent with the microstructural properties of nanocrystals.