Multi-scale modeling of microstructure dependent intergranular brittle fracture using a quantitative phase-field based method

Chakraborty, Pritam; Zhang, Yongfeng; Tonks, Michael R.

doi:10.1016/j.commatsci.2015.11.010

Title: Multi-scale modeling of microstructure dependent intergranular brittle fracture using a quantitative phase-field based method

Abstract

In this study, the fracture behavior of brittle materials is strongly influenced by their underlying microstructure that needs explicit consideration for accurate prediction of fracture properties and the associated scatter. In this work, a hierarchical multi-scale approach is pursued to model microstructure sensitive brittle fracture. A quantitative phase-field based fracture model is utilized to capture the complex crack growth behavior in the microstructure and the related parameters are calibrated from lower length scale atomistic simulations instead of engineering scale experimental data. The workability of this approach is demonstrated by performing porosity dependent intergranular fracture simulations in UO₂ and comparing the predictions with experiments.

Authors:

Chakraborty, Pritam ^[1]; Zhang, Yongfeng ^[1]; Tonks, Michael R. ^[1]

Idaho National Lab. (INL), Idaho Falls, ID (United States)

Publication Date:: Mon Dec 07 00:00:00 EST 2015

Research Org.:: Idaho National Laboratory (INL), Idaho Falls, ID (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1251417

Alternate Identifier(s):: OSTI ID: 1397573

Report Number(s):: INL/JOU-15-35001
Journal ID: ISSN 0927-0256; PII: S092702561500717X

Grant/Contract Number:: AC07-05ID14517

Resource Type:: Accepted Manuscript

Journal Name:: Computational Materials Science

Additional Journal Information:: Journal Volume: 113; Journal Issue: C; Journal ID: ISSN 0927-0256

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING; phase-field model; brittle fracture; molecular dynamics; multi-length-scale; uranium dioxide

Citation Formats


                    Chakraborty, Pritam, Zhang, Yongfeng, and Tonks, Michael R. Multi-scale modeling of microstructure dependent intergranular brittle fracture using a quantitative phase-field based method.  United States: N. p., 2015. 
Web.  doi:10.1016/j.commatsci.2015.11.010.

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                    Chakraborty, Pritam, Zhang, Yongfeng, & Tonks, Michael R. Multi-scale modeling of microstructure dependent intergranular brittle fracture using a quantitative phase-field based method.  United States.  https://doi.org/10.1016/j.commatsci.2015.11.010

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                    Chakraborty, Pritam, Zhang, Yongfeng, and Tonks, Michael R. Mon .  
"Multi-scale modeling of microstructure dependent intergranular brittle fracture using a quantitative phase-field based method".  United States.  https://doi.org/10.1016/j.commatsci.2015.11.010.  https://www.osti.gov/servlets/purl/1251417.

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@article{osti_1251417,

  title        = {Multi-scale modeling of microstructure dependent intergranular brittle fracture using a quantitative phase-field based method},

  author       = {Chakraborty, Pritam and Zhang, Yongfeng and Tonks, Michael R.},

  abstractNote = {In this study, the fracture behavior of brittle materials is strongly influenced by their underlying microstructure that needs explicit consideration for accurate prediction of fracture properties and the associated scatter. In this work, a hierarchical multi-scale approach is pursued to model microstructure sensitive brittle fracture. A quantitative phase-field based fracture model is utilized to capture the complex crack growth behavior in the microstructure and the related parameters are calibrated from lower length scale atomistic simulations instead of engineering scale experimental data. The workability of this approach is demonstrated by performing porosity dependent intergranular fracture simulations in UO2 and comparing the predictions with experiments.},

  doi          = {10.1016/j.commatsci.2015.11.010},

  journal      = {Computational Materials Science},

  number       = C,

  volume       = 113,

  place        = {United States},

  year         = {Mon Dec 07 00:00:00 EST 2015},

  month        = {Mon Dec 07 00:00:00 EST 2015}

}

Copy to clipboard

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Title: Multi-scale modeling of microstructure dependent intergranular brittle fracture using a quantitative phase-field based method

Abstract

Citation Formats

A Statistical Distribution Function of Wide Applicability journal, September 1951

A Statistical Theory for the Fracture of Brittle Structures Subjected to Nonuniform Polyaxial Stresses journal, June 1974

Weakest Link Theory Reformulated for Arbitrary Fracture Criterion journal, July 1978

Statistical approach to brittle fracture journal, July 1977

A microstructurally based fracture model for polygranular graphites journal, January 1996

Probability distributions for the strength of composite materials II: A convergent sequence of tight bounds journal, December 1981

Activation energy based extreme value statistics and size effect in brittle and quasibrittle fracture journal, January 2007

Modulus of Rupture: Size Effect due to Fracture Initiation in Boundary Layer journal, April 1995

A finite element method for crack growth without remeshing journal, September 1999

Brittle fracture in polycrystalline microstructures with the extended finite element method: BRITTLE FRACTURE IN POLYCRYSTALLINE MICROSTRUCTURES WITH THE X-FEM journal, February 2003

Cracking node method for dynamic fracture with finite elements journal, January 2009

A Voronoi Cell finite element model for particle cracking in elastic-plastic composite materials journal, January 1998

Multiple cohesive crack growth in brittle materials by the extended Voronoi cell finite element model journal, October 2006

Micromechanical modelling of interfacial decohesion journal, March 1992

Finite-deformation irreversible cohesive elements for three-dimensional crack-propagation analysis journal, March 1999

Unstructured polygonal meshes with adaptive refinement for the numerical simulation of dynamic cohesive fracture journal, August 2014

A new method for modelling cohesive cracks using finite elements journal, January 2001

A micromechanical damage simulation of dual phase steels using XFEM journal, March 2012

Simulation of dynamic ductile crack growth using strain-rate and triaxiality-dependent cohesive elements journal, October 2006

A unified cohesive zone approach to model the ductile to brittle transition of fracture toughness in reactor pressure vessel steels journal, November 2014

Continuum damage mechanics: Present state and future trends journal, December 1987

Comparison of nonlocal approaches in continuum damage mechanics journal, May 1995

Nonlocal Continuum Damage, Localization Instability and Convergence journal, June 1988

A micromechanical finite element model for linear and damage-coupled viscoelastic behaviour of asphalt mixture journal, January 2006

A micromechanics-based strain gradient damage model for fracture prediction of brittle materials – Part II: Damage modeling and numerical simulations journal, December 2011

Microcrack-based coupled damage and flow modeling of fracturing evolution in permeable brittle rocks journal, April 2013

Damage driven crack initiation and propagation in ductile metals using XFEM journal, October 2012

Free Energy of a Nonuniform System. I. Interfacial Free Energy journal, February 1958

On spinodal decomposition journal, September 1961

Continuum Field Description of Crack Propagation journal, July 2000

Laws of crack motion and phase-field models of fracture journal, February 2009

Dynamic Instabilities of Fracture under Biaxial Strain Using a Phase Field Model journal, September 2004

Revisiting brittle fracture as an energy minimization problem journal, August 1998

Numerical experiments in revisited brittle fracture journal, April 2000

The Variational Approach to Fracture journal, March 2008

Regularized formulation of the variational brittle fracture with unilateral contact: Numerical experiments journal, August 2009

A continuum phase field model for fracture journal, December 2010

Thermodynamically consistent phase-field models of fracture: Variational principles and multi-field FE implementations journal, August 2010

A phase field model for rate-independent crack propagation: Robust algorithmic implementation based on operator splits journal, November 2010

A phase-field description of dynamic brittle fracture journal, April 2012

Phase-field simulation of anisotropic crack propagation in ferroelectric single crystals: effect of microstructure on the fracture process journal, September 2011

Phase Field Modeling of Brittle and Ductile Fracture: Phase Field Modeling of Brittle and Ductile Fracture journal, November 2013

A phase-field/gradient damage model for brittle fracture in elastic–plastic solids journal, February 2015

Simulation of damage evolution in composites: A phase-field model journal, April 2009

Simulation of damage evolution in discontinously reinforced metal matrix composites: a phase-field model journal, May 2009

A phase-field model for cohesive fracture: A PHASE-FIELD MODEL FOR COHESIVE FRACTURE journal, July 2013

A numerical assessment of phase-field models for brittle and cohesive fracture: Γ-Convergence and stress oscillations journal, July 2015

A Phase-Field Method for Propagating Fluid-Filled Fractures Coupled to a Surrounding Porous Medium journal, January 2015

A review on phase-field models of brittle fracture and a new fast hybrid formulation journal, December 2014

A primal-dual active set method and predictor-corrector mesh adaptivity for computing fracture propagation using a phase-field approach journal, June 2015

An approximation result for special functions with bounded deformation journal, July 2004

Discrete approximation of a free discontinuity problem journal, January 1994

Atomistic simulations on the tensile debonding of an aluminum–silicon interface journal, October 2000

Molecular dynamics (MD) simulation of uniaxial tension of some single-crystal cubic metals at nanolevel journal, October 2001

Non-local separation constitutive laws for interfaces and their relation to nanoscale simulations journal, September 2004

Molecular-dynamics simulation-based cohesive zone representation of intergranular fracture processes in aluminum journal, September 2006

A unified framework and performance benchmark of fourteen multiscale atomistic/continuum coupling methods journal, May 2009

A two-scale model predicting the mechanical behavior of nanocrystalline solids journal, September 2013

A rate-dependent homogenization based continuum plasticity-damage (HCPD) model for dendritic cast aluminum alloys journal, July 2012

Molecular dynamics simulations of intergranular fracture in UO2 with nine empirical interatomic potentials journal, September 2014

Comparison of interatomic potentials for UO2. Part I: Static calculations journal, June 2007

Microstructure Effects on Fracture Strength of U0 2 Fuel Pellets journal, December 1982

The strength and fracture of stoichiometric polycrystalline UO2 journal, December 1969

The effect of crystal anisotropy and plastic response on the dynamic fracture of energetic materials journal, October 2019

Effect of initial damage variability on hot-spot nucleation in energetic materials journal, July 2018

Dynamic fracture and frictional heating due to periodic excitation in energetic materials journal, October 2018

A review: applications of the phase field method in predicting microstructure and property evolution of irradiated nuclear materials journal, April 2017

Phase-field modeling of brittle fracture with multi-level hp-FEM and the finite cell method journal, October 2018

Dynamic fracture and hot-spot modeling in energetic composites journal, February 2018

Effect of Domain Size, Boundary, and Loading Conditions on Mechanical Properties of Amorphous Silica: A Reactive Molecular Dynamics Study journal, December 2019

Effect of Domain Size, Boundary, and Loading Conditions on Mechanical Properties of Amorphous Silica: A Reactive Molecular Dynamics Study journal, December 2019

A Statistical Distribution Function of Wide Applicability
journal, September 1951

A Statistical Theory for the Fracture of Brittle Structures Subjected to Nonuniform Polyaxial Stresses
journal, June 1974

Weakest Link Theory Reformulated for Arbitrary Fracture Criterion
journal, July 1978

Statistical approach to brittle fracture
journal, July 1977

A microstructurally based fracture model for polygranular graphites
journal, January 1996

Probability distributions for the strength of composite materials II: A convergent sequence of tight bounds
journal, December 1981

Activation energy based extreme value statistics and size effect in brittle and quasibrittle fracture
journal, January 2007

Modulus of Rupture: Size Effect due to Fracture Initiation in Boundary Layer
journal, April 1995

A finite element method for crack growth without remeshing
journal, September 1999

Brittle fracture in polycrystalline microstructures with the extended finite element method: BRITTLE FRACTURE IN POLYCRYSTALLINE MICROSTRUCTURES WITH THE X-FEM
journal, February 2003

Cracking node method for dynamic fracture with finite elements
journal, January 2009

A Voronoi Cell finite element model for particle cracking in elastic-plastic composite materials
journal, January 1998

Multiple cohesive crack growth in brittle materials by the extended Voronoi cell finite element model
journal, October 2006

Micromechanical modelling of interfacial decohesion
journal, March 1992

Finite-deformation irreversible cohesive elements for three-dimensional crack-propagation analysis
journal, March 1999

Unstructured polygonal meshes with adaptive refinement for the numerical simulation of dynamic cohesive fracture
journal, August 2014

A new method for modelling cohesive cracks using finite elements
journal, January 2001

A micromechanical damage simulation of dual phase steels using XFEM
journal, March 2012

Simulation of dynamic ductile crack growth using strain-rate and triaxiality-dependent cohesive elements
journal, October 2006

A unified cohesive zone approach to model the ductile to brittle transition of fracture toughness in reactor pressure vessel steels
journal, November 2014

Continuum damage mechanics: Present state and future trends
journal, December 1987

Comparison of nonlocal approaches in continuum damage mechanics
journal, May 1995

Nonlocal Continuum Damage, Localization Instability and Convergence
journal, June 1988

A micromechanical finite element model for linear and damage-coupled viscoelastic behaviour of asphalt mixture
journal, January 2006

A micromechanics-based strain gradient damage model for fracture prediction of brittle materials – Part II: Damage modeling and numerical simulations
journal, December 2011

Microcrack-based coupled damage and flow modeling of fracturing evolution in permeable brittle rocks
journal, April 2013

Damage driven crack initiation and propagation in ductile metals using XFEM
journal, October 2012

Free Energy of a Nonuniform System. I. Interfacial Free Energy
journal, February 1958

On spinodal decomposition
journal, September 1961

Continuum Field Description of Crack Propagation
journal, July 2000

Laws of crack motion and phase-field models of fracture
journal, February 2009

Dynamic Instabilities of Fracture under Biaxial Strain Using a Phase Field Model
journal, September 2004

Revisiting brittle fracture as an energy minimization problem
journal, August 1998

Numerical experiments in revisited brittle fracture
journal, April 2000

The Variational Approach to Fracture
journal, March 2008

Regularized formulation of the variational brittle fracture with unilateral contact: Numerical experiments
journal, August 2009

A continuum phase field model for fracture
journal, December 2010

Thermodynamically consistent phase-field models of fracture: Variational principles and multi-field FE implementations
journal, August 2010

A phase field model for rate-independent crack propagation: Robust algorithmic implementation based on operator splits
journal, November 2010

A phase-field description of dynamic brittle fracture
journal, April 2012

Phase-field simulation of anisotropic crack propagation in ferroelectric single crystals: effect of microstructure on the fracture process
journal, September 2011

Phase Field Modeling of Brittle and Ductile Fracture: Phase Field Modeling of Brittle and Ductile Fracture
journal, November 2013

A phase-field/gradient damage model for brittle fracture in elastic–plastic solids
journal, February 2015

Simulation of damage evolution in composites: A phase-field model
journal, April 2009

Simulation of damage evolution in discontinously reinforced metal matrix composites: a phase-field model
journal, May 2009

A phase-field model for cohesive fracture: A PHASE-FIELD MODEL FOR COHESIVE FRACTURE
journal, July 2013

A numerical assessment of phase-field models for brittle and cohesive fracture: Γ-Convergence and stress oscillations
journal, July 2015

A Phase-Field Method for Propagating Fluid-Filled Fractures Coupled to a Surrounding Porous Medium
journal, January 2015

A review on phase-field models of brittle fracture and a new fast hybrid formulation
journal, December 2014

A primal-dual active set method and predictor-corrector mesh adaptivity for computing fracture propagation using a phase-field approach
journal, June 2015

An approximation result for special functions with bounded deformation
journal, July 2004

Discrete approximation of a free discontinuity problem
journal, January 1994

Atomistic simulations on the tensile debonding of an aluminum–silicon interface
journal, October 2000

Molecular dynamics (MD) simulation of uniaxial tension of some single-crystal cubic metals at nanolevel
journal, October 2001

Non-local separation constitutive laws for interfaces and their relation to nanoscale simulations
journal, September 2004

Molecular-dynamics simulation-based cohesive zone representation of intergranular fracture processes in aluminum
journal, September 2006

A unified framework and performance benchmark of fourteen multiscale atomistic/continuum coupling methods
journal, May 2009

A two-scale model predicting the mechanical behavior of nanocrystalline solids
journal, September 2013

A rate-dependent homogenization based continuum plasticity-damage (HCPD) model for dendritic cast aluminum alloys
journal, July 2012

Molecular dynamics simulations of intergranular fracture in UO2 with nine empirical interatomic potentials
journal, September 2014

Comparison of interatomic potentials for UO2. Part I: Static calculations
journal, June 2007

Microstructure Effects on Fracture Strength of U0 ² Fuel Pellets
journal, December 1982

The strength and fracture of stoichiometric polycrystalline UO2
journal, December 1969

The effect of crystal anisotropy and plastic response on the dynamic fracture of energetic materials
journal, October 2019

Effect of initial damage variability on hot-spot nucleation in energetic materials
journal, July 2018

Dynamic fracture and frictional heating due to periodic excitation in energetic materials
journal, October 2018

A review: applications of the phase field method in predicting microstructure and property evolution of irradiated nuclear materials
journal, April 2017

Phase-field modeling of brittle fracture with multi-level hp-FEM and the finite cell method
journal, October 2018

Dynamic fracture and hot-spot modeling in energetic composites
journal, February 2018

Effect of Domain Size, Boundary, and Loading Conditions on Mechanical Properties of Amorphous Silica: A Reactive Molecular Dynamics Study
journal, December 2019

Effect of Domain Size, Boundary, and Loading Conditions on Mechanical Properties of Amorphous Silica: A Reactive Molecular Dynamics Study
journal, December 2019