Phase-field Models for Microstructure Evolution Predictions

National Laboratory: 
Pacific Northwest National Laboratory
Computational Tools Class: 
Materials Processing
Process-Structure
Description: 

The phase-field model (PFM) approach is a computational tool of predicting materials microstructure and property evolution under different thermal mechanical processes based on thermodynamic and kinetic properties. It has been successfully applied in solidification, dislocation dynamics, twinning, and plastic-deformation-induced recrystallization in alloys. Its output is three-dimensional (3D) materials microstructure, microstructure evolution kinetics, and their impacts on material properties and response. Its input is the targeted material system thermodynamics and kinetics, such as system chemical potential, defect mobility, etc. PFM affords the spatial distribution of material microstructure and its variation with time for given materials process and loading conditions, such as temperature, mechanical/electrical/magnetic fields, and their gradients.

Capability Bounds: 

Being a mean-field mesoscale tool, PFM can model microstructures ranging from nanometers to micrometers. Depending on the defect microstructure of interest, its timescale is between nanoseconds to hours.

Unique Aspects: 

With in-house and commercial phase-field tools, PNNL’s uniqueness stems from the ability to formulate physics-based PFMs and computational codes for simulating microstructure evolution under different material processes, especially the effect of defects and elastic-plastic deformation on phase stability, microstructure evolution, and materials response.

Availability: 

PNNL's in-house phase-field code, MICRESS (for alloy solidification), and MOOSE code are available.

Single Point of Contact: 

Name: Yulan Li
Email: yulan.li@pnnl.gov
Phone: 509-371-6103

References: 
  1. Li YL, Sun X, 2015, Mesoscale phase-field modeling of glass strengthening under triaxial compression, International Journal of Applied Glass Science 1-10, DOI: 10.1111/ijag.12173.
  2. Hu SY, Henager CH Jr., Chen LQ, 2010, Simulations of stress-induced twinning and de-twinning: A phase-field model, Acta Materialia 58, 6554–6564, DOI:10.1016/j.actamat.2010.08.020.
  3. Hu SY, Chen LQ, 2001, A phase-field model for evolving microstructures with strong elastic inhomogeneity, Acta Materialia 49, 1879-1890, DOI: 10.1016/S1359-6454(01)00118-5.
Supporting Document(s):