Phase-Field Reaction-Pathway Kinetics of Martensitic Transformations in a Model Fe3Ni Alloy

TL;DR

This paper introduces a 3D phase-field model for martensitic transformations in Fe3Ni, using reaction pathways instead of a traditional potential, calibrated with molecular statics and dynamics, achieving good quantitative agreement.

Contribution

It presents a novel phase-field approach employing reaction pathways for modeling martensitic transformations, calibrated with molecular simulations, and applicable to Fe3Ni alloys.

Findings

Quantitative agreement with molecular dynamics simulations.

Effective calibration of model parameters.

Successful modeling of acoustic wave behavior during transformations.

Abstract

A three-dimensional phase-field approach to martensitic transformations that uses reaction pathways in place of a Landau potential is introduced and applied to a model of Fe3Ni. Pathway branching involves an unbounded set of variants through duplication and rotations by the rotation point groups of the austenite and martensite phases. Path properties, including potential energy and elastic tensors, are calibrated by molecular statics. Acoustic waves are dealt with via a splitting technique between elastic and dissipative behaviors in a large-deformation framework. The sole free parameter of the model is the damping coefficient associated to transformations, tuned by comparisons with molecular dynamics simulations. Good quantitative agreement is then obtained between both methods.