Rapid multiphase-field model development using a modular free energy based approach with automatic differentiation in MOOSE/MARMOT

Abstract

We present a novel phase-field model development capability in the open source MOOSE finite element framework. This facility is based on the 'modular free energy' approach in which the phase-field equations are implemented in a general form that is logically separated from model-specific data such as the thermodynamic free energy density and mobility functions. Free energy terms contributing to a phase-field model are abstracted into self-contained objects that can be dynamically combined at simulation run time. Combining multiple chemical and mechanical free energy contributions expedites the construction of coupled phase-field, mechanics, and multiphase models. This approach allows computational material scientists to focus on implementing new material models, and to reuse existing solution algorithms and data processing routines. A key new aspect of the rapid phase-field development approach that we discuss in detail is the automatic symbolic differentiation capability. Automatic symbolic differentiation is used to compute derivatives of the free energy density functionals, and removes potential sources of human error while guaranteeing that the nonlinear system Jacobians are accurately approximated. Through just-in-time compilation, we greatly reduce the computational expense of evaluating the differentiated expressions. The new capability is demonstrated for a variety of representative applications.

8 figures

References in corpus (2)

• Quantitative phase-field modeling of two-phase solidification
• Consistent multiphase-field theory for interface driven multidomain dynamics

Cited by in corpus (8)

• Design rules for liquid crystalline electrolytes for enabling dendrite-free lithium metal batteries
• A Sublattice Phase-Field Model for Direct CALPHAD Database Coupling
• A Turing instability in the solid state: void lattices in irradiated metals
• An efficient and quantitative phase-field model for elastically heterogeneous two-phase solids based on a partial rank-one homogenization scheme
• A multiphase-field model for simulating the hydrogen-induced multi-spot corrosion on the surface of polycrystalline metals: Application to uranium metal
• Importance of precipitation on the slowdown of creep behaviour induced by pressure-solution
• Benchmarking of Massively Parallel Phase-Field Codes for Directional Solidification
• Predicting cement microstructure and mechanical properties in hydrating cement paste with a Phase-Field model