Formulation of Phase-Field Energies for Microstructure in Complex Crystal Structures

This is a preprint of the article: APPLIED PHYSICS LETTERS 96, 081916 2010

Formulation of Phase-Field Energies for Microstructure in Complex Crystal Structures
by Lun Yang and Kaushik Dayal

Abstract

The unusual properties of many multifunctional materials originate from a structural phase transformation and consequent martensitic microstructure. Phase-field models are typically used to predict the formation of microstructural patterns and subsequent evolution under applied loads. However, formulating a phase-field energy with the correct equilibrium crystal structures and that also respects the crystallographic symmetry is a formidable task in complex materials. This paper presents a simple method to construct such energy density functions for phase-field modeling. The method can handle complex equilibrium structures and crystallographic symmetry with ease. We demonstrate it on a shape memory alloy with 12 monoclinic variants.

Final version available at http://www.ce.cmu.edu/~kdayal/papers/yang-dayal_apl2010.pdf