Mesoscale modeling of deformations and defects in thin crystalline sheets

TL;DR

This paper introduces a mesoscale modeling framework using phase-field crystal methods to simulate deformations and defects in thin crystalline sheets, capturing in-plane and out-of-plane behaviors and defect dynamics.

Contribution

It develops surface PFC and APFC models with a height-function formulation, bridging microscopic and continuum scales for deformable crystalline surfaces.

Findings

Successfully models buckling under uniaxial compression.

Demonstrates defect nucleation and motion on deformed surfaces.

Shows scale-bridging capabilities for defect and deformation analysis.

Abstract

We present a mesoscale description of deformations and defects in thin, flexible sheets with crystalline order, tackling the interplay between in-plane elasticity, out-of-plane deformation, as well as dislocation nucleation and motion. Our approach is based on the Phase-Field Crystal (PFC) model, which describes the microscopic atomic density in crystals at diffusive timescales, naturally encoding elasticity and plasticity effects. In its amplitude expansion (APFC), a coarse-grained description of the mechanical properties of crystals is achieved. We introduce surface PFC and surface APFC models in a convenient height-function formulation encoding deformation in the normal direction. This framework is proven consistent with classical aspects of strain-induced buckling, defect nucleation on deformed surfaces, and out-of-plane relaxation near dislocations. In particular, we benchmark and discuss the results of numerical simulations by looking at the continuum limit for buckling under uniaxial compression and at evidence from microscopic models for deformation at defects and defect arrangements, demonstrating the scale-bridging capabilities of the proposed framework. Results concerning the interplay between lattice distortion at dislocations and out-of-plane deformation are also illustrated by looking at the annihilation of dislocation dipoles and systems hosting many dislocations. With the novel formulation proposed here, and its assessment with established approaches, we envision applications to multiscale investigations of crystalline order on deformable surfaces.