Angle-adjustable density field formulation for modeling crystalline microstructures

TL;DR

This paper introduces a continuum density-field model that captures particle orientation and rotational invariance, enabling detailed analysis of crystalline microstructures and bond angle control across different scales.

Contribution

It presents a novel phase field crystal approach with angle-adjustable density fields based on correlation functions and isotropic tensors, advancing microstructure modeling.

Findings

Demonstrates bond angle control in crystalline structures

Shows effects of angle tuning on phase emergence

Provides a systematic method for microstructure analysis

Abstract

A continuum density-field formulation with particle-scale resolution is constructed to simultaneously incorporate the orientation dependence of interparticle interactions and the rotational invariance of the system, a fundamental but challenging issue in modeling structure and dynamics of a broad range of material systems across variable scales. This generalized phase field crystal type approach is based upon the complete expansion of particle direct correlation functions and the concept of isotropic tensors. Through applications to the modeling of various two- and three-dimensional crystalline structures, our study demonstrates the capability of bond angle control in this continuum field theory and its effects on the emergence of ordered phases, and provides a systematic way of tunable angle analysis for crystalline microstructures.