skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: A review: applications of the phase field method in predicting microstructure and property evolution of irradiated nuclear materials

Abstract

Here, complex microstructure changes occur in nuclear fuel and structural materials due to the extreme environments of intense irradiation and high temperature. This paper evaluates the role of the phase field method in predicting the microstructure evolution of irradiated nuclear materials and the impact on their mechanical, thermal, and magnetic properties. The paper starts with an overview of the important physical mechanisms of defect evolution and the significant gaps in simulating microstructure evolution in irradiated nuclear materials. Then, the phase field method is introduced as a powerful and predictive tool and its applications to microstructure and property evolution in irradiated nuclear materials are reviewed. The review shows that (1) Phase field models can correctly describe important phenomena such as spatial-dependent generation, migration, and recombination of defects, radiation-induced dissolution, the Soret effect, strong interfacial energy anisotropy, and elastic interaction; (2) The phase field method can qualitatively and quantitatively simulate two-dimensional and three-dimensional microstructure evolution, including radiation-induced segregation, second phase nucleation, void migration, void and gas bubble superlattice formation, interstitial loop evolution, hydrate formation, and grain growth, and (3) The Phase field method correctly predicts the relationships between microstructures and properties. The final section is dedicated to a discussion of the strengthsmore » and limitations of the phase field method, as applied to irradiation effects in nuclear materials.« less

Authors:
 [1];  [1];  [1];  [2]
  1. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
  2. Argonne National Lab. (ANL), Lemont, IL (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Nuclear Energy (NE), Nuclear Energy Advanced Modeling and Simulation (NEAMS)
OSTI Identifier:
1395553
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
npj Computational Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 1; Journal ID: ISSN 2057-3960
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS

Citation Formats

Li, Yulan, Hu, Shenyang, Sun, Xin, and Stan, Marius. A review: applications of the phase field method in predicting microstructure and property evolution of irradiated nuclear materials. United States: N. p., 2017. Web. doi:10.1038/s41524-017-0018-y.
Li, Yulan, Hu, Shenyang, Sun, Xin, & Stan, Marius. A review: applications of the phase field method in predicting microstructure and property evolution of irradiated nuclear materials. United States. doi:10.1038/s41524-017-0018-y.
Li, Yulan, Hu, Shenyang, Sun, Xin, and Stan, Marius. Fri . "A review: applications of the phase field method in predicting microstructure and property evolution of irradiated nuclear materials". United States. doi:10.1038/s41524-017-0018-y. https://www.osti.gov/servlets/purl/1395553.
@article{osti_1395553,
title = {A review: applications of the phase field method in predicting microstructure and property evolution of irradiated nuclear materials},
author = {Li, Yulan and Hu, Shenyang and Sun, Xin and Stan, Marius},
abstractNote = {Here, complex microstructure changes occur in nuclear fuel and structural materials due to the extreme environments of intense irradiation and high temperature. This paper evaluates the role of the phase field method in predicting the microstructure evolution of irradiated nuclear materials and the impact on their mechanical, thermal, and magnetic properties. The paper starts with an overview of the important physical mechanisms of defect evolution and the significant gaps in simulating microstructure evolution in irradiated nuclear materials. Then, the phase field method is introduced as a powerful and predictive tool and its applications to microstructure and property evolution in irradiated nuclear materials are reviewed. The review shows that (1) Phase field models can correctly describe important phenomena such as spatial-dependent generation, migration, and recombination of defects, radiation-induced dissolution, the Soret effect, strong interfacial energy anisotropy, and elastic interaction; (2) The phase field method can qualitatively and quantitatively simulate two-dimensional and three-dimensional microstructure evolution, including radiation-induced segregation, second phase nucleation, void migration, void and gas bubble superlattice formation, interstitial loop evolution, hydrate formation, and grain growth, and (3) The Phase field method correctly predicts the relationships between microstructures and properties. The final section is dedicated to a discussion of the strengths and limitations of the phase field method, as applied to irradiation effects in nuclear materials.},
doi = {10.1038/s41524-017-0018-y},
journal = {npj Computational Materials},
number = 1,
volume = 3,
place = {United States},
year = {2017},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 26 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Void nucleation and growth in irradiated polycrystalline metals: a phase-field model
journal, August 2009

  • Millett, Paul C.; Rokkam, Srujan; El-Azab, Anter
  • Modelling and Simulation in Materials Science and Engineering, Vol. 17, Issue 6
  • DOI: 10.1088/0965-0393/17/6/064003

A comparison of displacement cascades in copper and iron by molecular dynamics and its application to microstructural evolution
journal, June 1995


Quantitative phase-field modeling of dendritic growth in two and three dimensions
journal, April 1998


Sharp interface limits of phase-field models
journal, July 2001


Phase-field modeling of void migration and growth kinetics in materials under irradiation and temperature field
journal, December 2010


A comparison of Stefan and Phase Field modeling techniques for the simulation of melting nuclear fuel
journal, May 2008


He diffusion in irradiated α Fe : An ab-initio -based rate theory model
journal, March 2007


Phase field modeling of void nucleation and growth in irradiated metals
journal, August 2009

  • Rokkam, Srujan; El-Azab, Anter; Millett, Paul
  • Modelling and Simulation in Materials Science and Engineering, Vol. 17, Issue 6
  • DOI: 10.1088/0965-0393/17/6/064002

Resistivity recovery simulations of electron-irradiated iron: Kinetic Monte Carlo versus cluster dynamics
journal, June 2006


Vacancy cluster evolution and swelling in irradiated 316 stainless steel
journal, July 2004


Corrosion and stress corrosion cracking in supercritical water
journal, September 2007


Re-solution effects and fission gas swelling in UO2
journal, November 1972


Magnetic hardening from the suppression of domain walls by nonmagnetic particles
journal, January 2013


The stability of precepitates and the role of lattice defects in Fe-1at%Cu-1at%Ni-1at%Mn alloy: A phase-field model study
journal, January 2016


Mesoscale model for fission-induced recrystallization in U-7Mo alloy
journal, November 2016


Defect ordering in metals under irradiation
journal, October 1993


Multi-scale modeling of microstructure dependent intergranular brittle fracture using a quantitative phase-field based method
journal, February 2016


On degradation functions in phase field fracture models
journal, October 2015


Dynamics of the self-assembly of nanovoids and nanobubbles in solids
journal, April 2005


Void-swelling in irons and ferritic steels
journal, November 1979


Phase-field simulation of intergranular bubble growth and percolation in bicrystals
journal, June 2012


Modeling void development in irradiated metals in the phase-field framework
journal, November 2014


Corrosion behavior of Ni-base alloys for advanced high temperature water-cooled nuclear plants
journal, November 2008


Density Functional Theory Models for Radiation Damage
journal, July 2013


Diffuse interface modeling of void growth in irradiated materials. Mathematical, thermodynamic and atomistic perspectives
journal, April 2014

  • El-Azab, Anter; Ahmed, Karim; Rokkam, Srujan
  • Current Opinion in Solid State and Materials Science, Vol. 18, Issue 2
  • DOI: 10.1016/j.cossms.2014.01.002

A phase-field modeling of void swelling in the Austenitic stainless steel
journal, March 2016


Re-solution of fission gas – A review: Part I. Intragranular bubbles
journal, August 2006


An elastoplastic phase-field model for the evolution of hydride precipitation in zirconium. Part I: Smooth specimen
journal, August 2008


An elastoplastic phase-field model for the evolution of hydride precipitation in zirconium. Part II: Specimen with flaws
journal, August 2008


Simulation of γ-hydride precipitation in bi-crystalline zirconium under uniformly applied load
journal, September 2002


An overview of neutron irradiation effects in LMFBR materials
journal, July 1982


Effect of displacement cascade structure and defect mobility on the growth of point defect clusters under irradiation
journal, June 2006


Interstitials in FeCr alloys studied by density functional theory
journal, December 2007


Predicting Thermal Conductivity Evolution of Polycrystalline Materials Under Irradiation Using Multiscale Approach
journal, November 2011

  • Li, Dongsheng; Li, Yulan; Hu, Shenyang
  • Metallurgical and Materials Transactions A, Vol. 43, Issue 3
  • DOI: 10.1007/s11661-011-0936-0

A sharp interface model for void growth in irradiated materials
journal, February 2015


The effect of tensile stress on the growth of helium bubbles in an austenitic stainless steel
journal, September 1979


Computer simulation of high energy displacement cascades
journal, March 1990


A review of irradiation assisted stress corrosion cracking
journal, August 1994


Master equation and Fokker–Planck methods for void nucleation and growth in irradiation swelling
journal, February 2004


Neutron Irradiation Damage and Void Lattice Formation in a Molybdenum Alloy TZM
journal, January 1993


The primary damage state in fcc, bcc and hcp metals as seen in molecular dynamics simulations
journal, January 2000


Asymptotic and uncertainty analyses of a phase field model for void formation under irradiation
journal, June 2014


Computational and experimental investigations of magnetic domain structures in patterned magnetic thin films
journal, July 2015


Computer simulations of interstitial loop growth kinetics in irradiated bcc Fe
journal, August 2012


Production bias due to clustering of point defects in irradiation-induced cascades
journal, April 1992


Evolution kinetics of interstitial loops in irradiated materials: a phase-field model
journal, December 2011

  • Hu, Shenyang; Henager, Charles H.; Li, Yulan
  • Modelling and Simulation in Materials Science and Engineering, Vol. 20, Issue 1
  • DOI: 10.1088/0965-0393/20/1/015011

Gas-bubble superlattice formation in bcc metals
journal, March 1995


Ab initio atomic-scale determination of point-defect structure in hcp zirconium
journal, February 2005


Non-classical nuclei and growth kinetics of Cr precipitates in FeCr alloys during ageing
journal, January 2014

  • Li, Yulan; Hu, Shenyang; Zhang, Lei
  • Modelling and Simulation in Materials Science and Engineering, Vol. 22, Issue 2
  • DOI: 10.1088/0965-0393/22/2/025002

Phase field methods: Microstructures, mechanical properties and complexity
journal, April 2010


Magnetic evaluation of creep in modified 9Cr–1Mo steel
journal, November 2007


Phase field simulation of grain growth in porous uranium dioxide
journal, March 2014


Saturation of proton-induced swelling in AISI 316
journal, July 1983


Kinetic Monte Carlo simulations applied to irradiated materials: The effect of cascade damage in defect nucleation and growth
journal, June 2006


Phase-field modeling of void lattice formation under irradiation
journal, November 2009


Transmission electron microscopy characterization of irradiated U–7Mo/Al–2Si dispersion fuel
journal, January 2010


On grain-size-dependent void swelling in pure copper irradiated with fission neutrons
journal, April 2002


Phase-field modeling of gas bubbles and thermal conductivity evolution in nuclear fuels
journal, July 2009


Phase-field simulation of hydride precipitation in bi-crystalline zirconium
journal, August 2002


Effect of grain morphology on gas bubble swelling in UMo fuels – A 3D microstructure dependent Booth model
journal, November 2016


Precipitate stability under irradiation: Point defect effects
journal, January 1977


Grain growth in U–7Mo alloy: A combined first-principles and phase field study
journal, May 2016


Phase-field models in materials science
journal, July 2009


Meso-scale modeling of the influence of intergranular gas bubbles on effective thermal conductivity
journal, May 2011


A proposed method of calculating displacement dose rates
journal, August 1975


Strengthening due to Cr-rich precipitates in Fe–Cr alloys: Effect of temperature and precipitate composition
journal, March 2010

  • Terentyev, D.; Hafez Haghighat, S. M.; Schäublin, R.
  • Journal of Applied Physics, Vol. 107, Issue 6
  • DOI: 10.1063/1.3340522

Computer simulations of non-congruent melting of hyperstoichiometric uranium dioxide
journal, March 2009


Comparison of swelling and irradiation creep behavior of fcc-austenitic and bcc-ferritic/martensitic alloys at high neutron exposure
journal, January 2000


Phase-field modeling of temperature gradient driven pore migration coupling with thermal conduction
journal, April 2012


A review on phase field modeling of martensitic phase transformation
journal, September 2013


Irradiation creep and stress-enhanced swelling of Fe–16Cr–15Ni–Nb austenitic stainless steel in BN-350
journal, October 1998


Phase field modeling of defects and deformation
journal, February 2010


Phase-field model for binary alloys
journal, December 1999


The rate theory of swelling due to void growth in irradiated metals
journal, August 1972


Thermal treatment of uranium oxide irradiated in pressurized water reactor: Swelling and release of fission gases
journal, June 1998


Defect accumulation in pure fcc metals in the transient regime: a review
journal, November 1993


Microstructural analysis and modelling of intergranular swelling of an irradiated UO2 fuel treated at high temperature
journal, June 1998


Effect of Cr-Rich Phase Precipitation on Magnetic and Mechanical Properties of Fe-20% Cr Alloy
journal, October 2011


Quantitative phase field model for dislocation sink strength calculations
journal, June 2014


Defect and solute properties in dilute Fe-Cr-Ni austenitic alloys from first principles
journal, May 2012


Phase-Field Models for Microstructure Evolution
journal, August 2002


Modeling the microstructural evolution in bcc-Fe during irradiation using kinetic Monte Carlo computer simulation
journal, December 2003


Effects of thermal sensitization on radiation-induced segregation in type 304 stainless steel irradiated with He-ions
journal, March 1999


Discovery and design of nuclear fuels
journal, November 2009


Application of the phase-field method in predicting gas bubble microstructure evolution in nuclear fuels
journal, April 2010

  • Hu, Shenyang; Li, Yulan; Sun, Xin
  • International Journal of Materials Research, Vol. 101, Issue 4
  • DOI: 10.3139/146.110304

Level-set method for island dynamics in epitaxial growth
journal, April 2002


Phase stability under irradiation — a review of theory and experiment
journal, August 1979


The phase field model for hydrogen diffusion and γ-hydride precipitation in zirconium under non-uniformly applied stress
journal, January 2006


Phase-Field Model for Microstructure Evolution at the Mesoscopic Scale
journal, July 2013


Interfacial energy in phase-field emulation of void nucleation and growth
journal, April 2011


Effects of intergranular gas bubbles on thermal conductivity
journal, November 2012


Fully-coupled engineering and mesoscale simulations of thermal conductivity in UO 2 fuel using an implicit multiscale approach
journal, July 2009


Phase-field simulations of gas density within bubbles in metals under irradiation
journal, May 2011


Formation mechanism of gas bubble superlattice in UMo metal fuels: Phase-field modeling investigation
journal, October 2016


On the analytic calculation of critical size for alpha prime precipitation in FeCr
journal, August 2013


Phase-field modeling of void evolution and swelling in materials under irradiation
journal, April 2011

  • Li, YuLan; Hu, ShenYang; Sun, Xin
  • Science China Physics, Mechanics and Astronomy, Vol. 54, Issue 5
  • DOI: 10.1007/s11433-011-4316-y

Demonstrating the Temperature Gradient Impact on Grain Growth in UO 2 Using the Phase Field Method
journal, October 2013


Atomic scale analysis and phase separation understanding in a thermally aged Fe–20at.%Cr alloy
journal, February 2009


Mechanical properties and microstructure of three Russian ferritic/martensitic steels irradiated in BN-350 reactor to 50dpa at 490°C
journal, August 2007


Void Swelling in Metals and Alloys Under Irradiation: An Assessment of the Theory
journal, August 1978


Phase-field model for isothermal phase transitions in binary alloys
journal, May 1992


Phase-field simulation of void migration in a temperature gradient
journal, May 2010


Modelling polycrystalline solidification using phase field theory
journal, October 2004

  • Gránásy, László; Pusztai, Tamás; Warren, James A.
  • Journal of Physics: Condensed Matter, Vol. 16, Issue 41
  • DOI: 10.1088/0953-8984/16/41/R01

Impact of glissile interstitial loop production in cascades on defect accumulation in the transient
journal, November 1993


Segregation in irradiated alloys: The inverse Kirkendall effect and the effect of constitution on void swelling
journal, September 1978


Theory of dynamic critical phenomena
journal, July 1977


Swelling and void-induced embrittlement of austenitic stainless steel irradiated to 73–82 dpa at 335–365°C
journal, October 1998


Exploring link generation in a temporal evolution network for human mobility
journal, December 2015


The Theory of Sink Strengths
journal, July 1981

  • Brailsford, A. D.; Bullough, R.
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 302, Issue 1465
  • DOI: 10.1098/rsta.1981.0158

On spinodal decomposition
journal, September 1961


Mesoscale modeling of intergranular bubble percolation in nuclear fuels
journal, April 2012

  • Millett, Paul C.; Tonks, Michael; Biner, S. B.
  • Journal of Applied Physics, Vol. 111, Issue 8
  • DOI: 10.1063/1.3702872

Effect of applied load on nucleation and growth of γ-hydrides in zirconium
journal, April 2002


Phase-field simulation of thermal conductivity in porous polycrystalline microstructures
journal, August 2008

  • Millett, Paul C.; Wolf, Dieter; Desai, Tapan
  • Journal of Applied Physics, Vol. 104, Issue 3
  • DOI: 10.1063/1.2964116

Phase-field model of solidification of a binary alloy
journal, December 1998


Void-swelling in irons and ferritic steels
journal, November 1979


Simulation of radiation damage in Fe alloys: an object kinetic Monte Carlo approach
journal, October 2004


The effect of Cr concentration on radiation damage in Fe–Cr alloys
journal, November 2008


Helium accumulation in metals during irradiation – where do we stand?
journal, December 2003


Phase-field simulation of irradiated metals
journal, January 2011


Phase-field modeling of void formation and growth under irradiation
journal, October 2012


Phase-field simulations of intragranular fission gas bubble evolution in UO2 under post-irradiation thermal annealing
journal, May 2013

  • Li, Yulan; Hu, Shenyang; Montgomery, Robert
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 303
  • DOI: 10.1016/j.nimb.2012.11.028

Phase-field simulation of irradiated metals
journal, January 2011


Observations demonstrating the re-solution of gas from bubbles and sintering pores during the irradiation of UO2 at a high temperature
journal, December 1970


Single void dynamics in phase field modeling
journal, August 2013


Application of phase-field modeling to irradiation effects in materials
journal, June 2011


Review of high temperature thermochemical properties and application in phase-field modelling of incipient melting in defective fuel
journal, May 2011


A phase field model for segregation and precipitation induced by irradiation in alloys
journal, March 2015

  • Badillo, A.; Bellon, P.; Averback, R. S.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 23, Issue 3
  • DOI: 10.1088/0965-0393/23/3/035008

Assessment of effective thermal conductivity in U–Mo metallic fuels with distributed gas bubbles
journal, July 2015


Stability and mobility of defect clusters and dislocation loops in metals
journal, January 2000


An assessment of the phase field formulation for crack growth
journal, September 2015

  • Klinsmann, Markus; Rosato, Daniele; Kamlah, Marc
  • Computer Methods in Applied Mechanics and Engineering, Vol. 294
  • DOI: 10.1016/j.cma.2015.06.009

Ion-irradiation enhancement of materials degradation in Fe–Cr single crystals detected by magnetic technique
journal, November 2013


An introduction to phase-field modeling of microstructure evolution
journal, June 2008


Models and simulations of nuclear fuel materials properties
journal, October 2007


    Works referencing / citing this record:

    Ultrastrong nanocrystalline steel with exceptional thermal stability and radiation tolerance
    journal, December 2018


    Ultrastrong nanocrystalline steel with exceptional thermal stability and radiation tolerance
    journal, December 2018