Incorporating physically-based microstructures in materials modeling: Bridging phase field and crystal plasticity frameworks

Lim, Hojun; Abdeljawad, Fadi; Owen, Steven J.; Hanks, Byron W.; Foulk, James W.; Battaile, Corbett C.

doi:10.1088/0965-0393/24/4/045016

Title: Incorporating physically-based microstructures in materials modeling: Bridging phase field and crystal plasticity frameworks

Abstract

Here, the mechanical properties of materials systems are highly influenced by various features at the microstructural level. The ability to capture these heterogeneities and incorporate them into continuum-scale frameworks of the deformation behavior is considered a key step in the development of complex non-local models of failure. In this study, we present a modeling framework that incorporates physically-based realizations of polycrystalline aggregates from a phase field (PF) model into a crystal plasticity finite element (CP-FE) framework. Simulated annealing via the PF model yields ensembles of materials microstructures with various grain sizes and shapes. With the aid of a novel FE meshing technique, FE discretizations of these microstructures are generated, where several key features, such as conformity to interfaces, and triple junction angles, are preserved. The discretizations are then used in the CP-FE framework to simulate the mechanical response of polycrystalline α-iron. It is shown that the conformal discretization across interfaces reduces artificial stress localization commonly observed in non-conformal FE discretizations. The work presented herein is a first step towards incorporating physically-based microstructures in lieu of the overly simplified representations that are commonly used. In broader terms, the proposed framework provides future avenues to explore bridging models of materials processes, e.g.more »« less

Authors:

Lim, Hojun ^[1]; Abdeljawad, Fadi ^[1]; Owen, Steven J. ^[1]; Hanks, Byron W. ^[1]; Foulk, James W. ^[2]; Battaile, Corbett C. ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Publication Date:: Mon Apr 25 00:00:00 EDT 2016

Research Org.:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1263647

Report Number(s):: SAND-2015-9330J
Journal ID: ISSN 0965-0393; 644874

Grant/Contract Number:: AC04-94AL85000

Resource Type:: Accepted Manuscript

Journal Name:: Modelling and Simulation in Materials Science and Engineering

Additional Journal Information:: Journal Volume: 24; Journal Issue: 4; Journal ID: ISSN 0965-0393

Publisher:: IOP Publishing

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; phase field; crystal plasticity; finite element method; hex meshing

Citation Formats


                    Lim, Hojun, Abdeljawad, Fadi, Owen, Steven J., Hanks, Byron W., Foulk, James W., and Battaile, Corbett C. Incorporating physically-based microstructures in materials modeling: Bridging phase field and crystal plasticity frameworks.  United States: N. p., 2016. 
Web.  doi:10.1088/0965-0393/24/4/045016.

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                    Lim, Hojun, Abdeljawad, Fadi, Owen, Steven J., Hanks, Byron W., Foulk, James W., & Battaile, Corbett C. Incorporating physically-based microstructures in materials modeling: Bridging phase field and crystal plasticity frameworks.  United States.  https://doi.org/10.1088/0965-0393/24/4/045016

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                    Lim, Hojun, Abdeljawad, Fadi, Owen, Steven J., Hanks, Byron W., Foulk, James W., and Battaile, Corbett C. Mon .  
"Incorporating physically-based microstructures in materials modeling: Bridging phase field and crystal plasticity frameworks".  United States.  https://doi.org/10.1088/0965-0393/24/4/045016.  https://www.osti.gov/servlets/purl/1263647.

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@article{osti_1263647,

  title        = {Incorporating physically-based microstructures in materials modeling: Bridging phase field and crystal plasticity frameworks},

  author       = {Lim, Hojun and Abdeljawad, Fadi and Owen, Steven J. and Hanks, Byron W. and Foulk, James W. and Battaile, Corbett C.},

  abstractNote = {Here, the mechanical properties of materials systems are highly influenced by various features at the microstructural level. The ability to capture these heterogeneities and incorporate them into continuum-scale frameworks of the deformation behavior is considered a key step in the development of complex non-local models of failure. In this study, we present a modeling framework that incorporates physically-based realizations of polycrystalline aggregates from a phase field (PF) model into a crystal plasticity finite element (CP-FE) framework. Simulated annealing via the PF model yields ensembles of materials microstructures with various grain sizes and shapes. With the aid of a novel FE meshing technique, FE discretizations of these microstructures are generated, where several key features, such as conformity to interfaces, and triple junction angles, are preserved. The discretizations are then used in the CP-FE framework to simulate the mechanical response of polycrystalline α-iron. It is shown that the conformal discretization across interfaces reduces artificial stress localization commonly observed in non-conformal FE discretizations. The work presented herein is a first step towards incorporating physically-based microstructures in lieu of the overly simplified representations that are commonly used. In broader terms, the proposed framework provides future avenues to explore bridging models of materials processes, e.g. additive manufacturing and microstructure evolution of multi-phase multi-component systems, into continuum-scale frameworks of the mechanical properties.},

  doi          = {10.1088/0965-0393/24/4/045016},

  journal      = {Modelling and Simulation in Materials Science and Engineering},

  number       = 4,

  volume       = 24,

  place        = {United States},

  year         = {Mon Apr 25 00:00:00 EDT 2016},

  month        = {Mon Apr 25 00:00:00 EDT 2016}

}

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https://doi.org/10.1088/0965-0393/24/4/045016

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Works referencing / citing this record:

Reduced partitioning of plastic strain for strong and yet ductile precipitate-strengthened alloys
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Title: Incorporating physically-based microstructures in materials modeling: Bridging phase field and crystal plasticity frameworks

Abstract

Citation Formats

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Size effects in materials due to microstructural and dimensional constraints: a comparative review journal, October 1998

Mechanical, magnetic and superconductor hardening by precipitates journal, January 1972

A Review of Computational Methods in Materials Science: Examples from Shock-Wave and Polymer Physics journal, December 2009

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Direct numerical simulations in solid mechanics for understanding the macroscale effects of microscale material variability journal, April 2015

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Some Theorems on the Free Energies of Crystal Surfaces journal, April 1951

Two‐Dimensional Motion of Idealized Grain Boundaries journal, August 1956

The von Neumann relation generalized to coarsening of three-dimensional microstructures journal, April 2007

A more accurate three-dimensional grain growth algorithm journal, October 2011

A more accurate two-dimensional grain growth algorithm journal, January 2010

Linking phase-field and finite-element modeling for process–structure–property relations of a Ni-base superalloy journal, October 2012

Computer simulation of grain growth—I. Kinetics journal, May 1984

Computer simulation of grain growth—II. Grain size distribution, topology, and local dynamics journal, May 1984

Computer simulation of grain growth-III. Influence of a particle dispersion journal, September 1984

Fronts propagating with curvature-dependent speed: Algorithms based on Hamilton-Jacobi formulations journal, November 1988

Vertex models for two-dimensional grain growth journal, September 1989

Computer simulation of the domain dynamics of a quenched system with a large number of nonconserved order parameters: The grain-growth kinetics journal, December 1994

Phase-Field Models for Microstructure Evolution journal, August 2002

Simulation of normal grain growth by cellular automata journal, June 1996

Cellular automata as models of complexity journal, October 1984

Three-Dimensional Front Tracking journal, May 1998

Numerical methods for tracking interfaces journal, July 1984

Effect of 3D grain structure representation in polycrystal simulations journal, October 2012

Stabilization of nanocrystalline alloys via grain boundary segregation: A diffuse interface model journal, December 2015

Connecting microstructural coarsening processes to electrochemical performance in solid oxide fuel cells: An integrated modeling approach journal, March 2014

A microscopic theory for antiphase boundary motion and its application to antiphase domain coarsening journal, June 1979

Grain-scale experimental validation of crystal plasticity finite element simulations of tantalum oligocrystals journal, September 2014

Elastic-Plastic Deformation at Finite Strains journal, March 1969

Inelastic constitutive relations for solids: An internal-variable theory and its application to metal plasticity journal, November 1971

Constitutive analysis of elastic-plastic crystals at arbitrary strain journal, December 1972

The effect of microstructural representation on simulations of microplastic ratcheting journal, May 2010

A physically based model of temperature and strain rate dependent yield in BCC metals: Implementation into crystal plasticity journal, January 2015

Bounds and Self-Consistent Estimates for Creep of Polycrystalline Materials journal, February 1976

Why anomalous slip in body-centred cubic metals? journal, December 2001

Kinetics of flow stress in crystals with high intrinsic lattice friction journal, August 2007

Laws for Work-Hardening and Low-Temperature Creep journal, January 1976

A multi-scale model of dislocation plasticity in α-Fe: Incorporating temperature, strain rate and non-Schmid effects journal, October 2015

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The computer simulation of microstructural evolution
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Size effects in materials due to microstructural and dimensional constraints: a comparative review
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Mechanical, magnetic and superconductor hardening by precipitates
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Plastic heterogeneities of a copper multicrystal deformed in uniaxial tension: experimental study and finite element simulations
journal, March 2000

Micromechanical and macromechanical effects in grain scale polycrystal plasticity experimentation and simulation
journal, October 2001

Advances in sheet metal forming analyses: dealing with mechanical anisotropy from crystallographic texture
journal, April 2003

Investigation of three-dimensional aspects of grain-scale plastic surface deformation of an aluminum oligocrystal
journal, December 2008

Necking behavior of AA 6022-T4 based on the crystal plasticity and damage models
journal, October 2015

Assessment of crystal plasticity finite element simulations of the hot deformation of metals from local strain and orientation measurements
journal, October 2015

Intergranular and intragranular behavior of polycrystalline aggregates. Part 1: F.E. model
journal, January 2001

Multiscale crystal plasticity modeling based on geometrically necessary crystal defects and simulation on fine-graining for polycrystal
journal, June 2007

Microstructure-based crystal plasticity modeling of cyclic deformation of Ti–6Al–4V
journal, August 2007

Crystal-plasticity based thermo-mechanical modeling of Al-components in integrated circuits
journal, November 2014

Multi-level modelling of mechanical anisotropy of commercial pure aluminium plate: Crystal plasticity models, advanced yield functions and parameter identification
journal, March 2015

Direct numerical simulations in solid mechanics for understanding the macroscale effects of microscale material variability
journal, April 2015

Tessellation growth models for polycrystalline microstructures
journal, May 2015

Some Theorems on the Free Energies of Crystal Surfaces
journal, April 1951

Two‐Dimensional Motion of Idealized Grain Boundaries
journal, August 1956

The von Neumann relation generalized to coarsening of three-dimensional microstructures
journal, April 2007

A more accurate three-dimensional grain growth algorithm
journal, October 2011

A more accurate two-dimensional grain growth algorithm
journal, January 2010

Linking phase-field and finite-element modeling for process–structure–property relations of a Ni-base superalloy
journal, October 2012

Computer simulation of grain growth—I. Kinetics
journal, May 1984

Computer simulation of grain growth—II. Grain size distribution, topology, and local dynamics
journal, May 1984

Computer simulation of grain growth-III. Influence of a particle dispersion
journal, September 1984

Fronts propagating with curvature-dependent speed: Algorithms based on Hamilton-Jacobi formulations
journal, November 1988

Vertex models for two-dimensional grain growth
journal, September 1989

Computer simulation of the domain dynamics of a quenched system with a large number of nonconserved order parameters: The grain-growth kinetics
journal, December 1994

Phase-Field Models for Microstructure Evolution
journal, August 2002

Simulation of normal grain growth by cellular automata
journal, June 1996

Cellular automata as models of complexity
journal, October 1984

Three-Dimensional Front Tracking
journal, May 1998

Numerical methods for tracking interfaces
journal, July 1984

Effect of 3D grain structure representation in polycrystal simulations
journal, October 2012

Stabilization of nanocrystalline alloys via grain boundary segregation: A diffuse interface model
journal, December 2015

Connecting microstructural coarsening processes to electrochemical performance in solid oxide fuel cells: An integrated modeling approach
journal, March 2014

A microscopic theory for antiphase boundary motion and its application to antiphase domain coarsening
journal, June 1979

Grain-scale experimental validation of crystal plasticity finite element simulations of tantalum oligocrystals
journal, September 2014

Elastic-Plastic Deformation at Finite Strains
journal, March 1969

Inelastic constitutive relations for solids: An internal-variable theory and its application to metal plasticity
journal, November 1971

Constitutive analysis of elastic-plastic crystals at arbitrary strain
journal, December 1972

The effect of microstructural representation on simulations of microplastic ratcheting
journal, May 2010

A physically based model of temperature and strain rate dependent yield in BCC metals: Implementation into crystal plasticity
journal, January 2015

Bounds and Self-Consistent Estimates for Creep of Polycrystalline Materials
journal, February 1976

Why anomalous slip in body-centred cubic metals?
journal, December 2001

Kinetics of flow stress in crystals with high intrinsic lattice friction
journal, August 2007

Laws for Work-Hardening and Low-Temperature Creep
journal, January 1976

A multi-scale model of dislocation plasticity in α-Fe: Incorporating temperature, strain rate and non-Schmid effects
journal, October 2015

Insights on activation enthalpy for non-Schmid slip in body-centered cubic metals
journal, April 2015

Modeling and numerical simulations of dendritic crystal growth
journal, March 1993

Reduced partitioning of plastic strain for strong and yet ductile precipitate-strengthened alloys
journal, June 2018

Reduced partitioning of plastic strain for strong and yet ductile precipitate-strengthened alloys.
text, January 2018