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

In this paper, we present a novel rapid phase-field model development capability using a modular free energy based approach in the finite element based MOOSE framework. The phase-field equations are implemented in a general form as separate code form the model specific data such as the thermodynamic free energy density and mobility functions. This isolates researchers from complicated code and allows them to focus on implementing new material models. In addition, using a native symbolic differentiation algorithm, all required derivatives of the free energy density are automatically determined, removing sources for potential human error, and guaranteeing optimally preconditioned equation systems through fully populated Jacobian matrices. Free energy terms contributing to a phase-field model are abstracted into self contained objects that can be combined at will at simulation run time. Combining multiple chemical and mechanical free energy contributions allows the construction of coupled phase-field, mechanics, and multiphase models. Through just-in-time compilation, we greatly reduce the computational time required to evaluate the differentiated expressions. Lastly, we demonstrate the new capability on a variety of example simulations.
Authors:
ORCiD logo [1] ; ORCiD logo [1] ; ORCiD logo [2] ;  [3]
  1. Idaho National Lab. (INL), Idaho Falls, ID (United States). Fuels Modeling and Simulation Department
  2. Idaho National Lab. (INL), Idaho Falls, ID (United States). Modeling and Simulation Department
  3. Idaho National Lab. (INL), Idaho Falls, ID (United States). Fuels Modeling and Simulation Department ; Pennsylvania State Univ., University Park, PA (United States). Mechanical and Nuclear Engineering Department
Publication Date:
Report Number(s):
INL/JOU-17-41181-Rev000
Journal ID: ISSN 0927-0256
Grant/Contract Number:
AC07-05ID14517
Type:
Accepted Manuscript
Journal Name:
Computational Materials Science
Additional Journal Information:
Journal Volume: 132; Journal Issue: C; Journal ID: ISSN 0927-0256
Publisher:
Elsevier
Research Org:
Idaho National Lab. (INL), Idaho Falls, ID (United States)
Sponsoring Org:
USDOE Office of Nuclear Energy (NE)
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; phase-field; finite element; automatic differentiation
OSTI Identifier:
1465939
Alternate Identifier(s):
OSTI ID: 1414841