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Center for PRedictive Integrated Structural Materials Science
PRISMSCenter
CenterforPRedictive Integrated
StructuralMaterialsScience
ADOESoftwareInnovationCenter
fortheStructuralMetalsCommunity
2016ICMEShortCourse
Website:prisms-center.org
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Center for PRedictive Integrated Structural Materials Science
Materials Genome Initiative
. . . This initiative offers a unique opportunity for the United States to discover, develop, manufacture, and deploy advanced materials at least twice as fast as possible today, at a fraction of the cost.
President Barack Obama, 24 June 2011Announcing the Materials Genome
Initiative“(Inthiscontext)genomeconnotesafundamentalbuilding
blocktowardalargerpurpose”NSTCMGIWhitePaper,2011
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Center for PRedictive Integrated Structural Materials Science
PRISMSCenterMembers
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Center for PRedictive Integrated Structural Materials Science
PRISMSCenter– FacultyandStaff
Faculty
• JohnAllison,CenterDirector
• SamanthaDaly(ME)
• KrishnaGarikipati (ME)
• Vikram Gavini (ME)
• MargaretHedstrom (SI)
• H.V.Jagadish (CSE)
• J.WayneJones(MSE)
• EmmanuelleMarquis(MSE)
• Amit Misra (MSE)
• Veera Sundararaghavan (Aero)
• Katsuyo Thornton(MSE)
• AntonVanderVen - UCSB
Staff
• SteveDeWitt
• BrianPuchala
• ShivaRudraraju
• Sravya Tamma
• GlennTarcea
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Center for PRedictive Integrated Structural Materials Science
PRISMSCenter– VisionofSuccess
QuantitativeStructure-Property Relations
QuantitativeProcessing-Structure Relations
ChemistryThermodynamicsDiffusion
ManufacturingProcessSimulation
Engineering Product Performance Analysis
Constitutive Models
• Process & product optimization • Innovation
PRISMS– extensible
scientificcoreforICMEfor
structuralmetals
Provide the capability for rapid insertion of the latest science into the engineering process
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Center for PRedictive Integrated Structural Materials Science
PRISMSCenter– OurGoal
Establishauniquescientificplatformthatwill
enableacceleratedpredictivematerials
science
PRISMSComputational
Tools
PRISMSComputational
Tools
MaterialsCommonsMaterialsCommons
IntegratedScience
IntegratedScience
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Center for PRedictive Integrated Structural Materials Science
RealSpaceDFT
PRISMS-RSDFT
FourierSpaceDFT
(e.g.VASP)
Atomicscale
constitutivelaws
StatisticalMechanics
CASM
PhaseDiagrams
CASM/CALPHAD
DislocationDynamics
LLNL-ParaDIS
PhaseFieldCrystal
PRISMS-PFC*
CrystalPlasticity
PRISMS-Plasticity
ContinuumPlasticity
PRISMS-Plasticity
EXPERIMENTS (nucleation,
kinetics,etc.)
EXPERIMENTS (slip,
twinning,crack,etc.)
Mechano-Chemistry
PRISMS-MC*
PRISMSCenterIntegratedFrameworkEnablingacceleratedpredictivematerialsscience
PhaseField
PRISMS-PF
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Center for PRedictive Integrated Structural Materials Science
PRISMSCenterEnablingacceleratedpredictivematerialsscience.
• Open Source• Integrated
Hierarchical Multi-Scale
• Scalable, Extensible
• Advanced Methods
• Collaboration & Community
• Experimental & Simulation Information
• Seamless, Continuous
• Workflow
• Provenance Tracking
• Accelerate model building and validation
PRISMSComputational
Tools
PRISMSComputational
Tools
MaterialsCommonsMaterialsCommons
• Use Cases (Magnesium Alloys)- Microstructural Evolution- Mechanical Behavior
IntegratedScience
IntegratedScience
Centerfor PRedictive Integrated
StructuralMaterialsScience
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Center for PRedictive Integrated Structural Materials Science
PRISMSSoftwareDevelopment
PRISMS-IntegrationTools
CASM
(StatisticalMechanics)
PRISMS-PF
(PhaseField)
PRISMS-Plasticity
(Crystal&Continuum)
PRISMS-RSDFT
(RealSpaceDFT)
Phase FieldCrystal*
Mechano-Chem *
*Internal research codesBased on deal.ii open source FEM framework
PRISMSIntegratedComputationalSoftware
• Github basedrelease
management
• Documentation:
README’s,Doxygen
files,usermanualsand
formulation details
• Unittests
• OpenSourceLicense:
LGPL
• UserSupport:Mailing
lists,workshops,etc.
Released
Codes!!
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Center for PRedictive Integrated Structural Materials Science
PRISMSSoftwareDevelopment
PRISMS-IntegrationTools
CASM
(StatisticalMechanics)
PRISMS-PF
(PhaseField)
PRISMS-Plasticity
(Crystal&Continuum)
PRISMS-RSDFT
(RealSpaceDFT)
Phase FieldCrystal*
Mechano-Chem *
*Internal research codesBased on deal.ii open source FEM framework
PRISMSIntegratedComputationalSoftware
PRISMSComputational
MethodTalksatTMS
• AntonVanderVen
“CASM”
Monday10:10am
• Vikram Gavini
“RSDFT”
Tuesday8:30am
Room209A
• JasonLuce
“PhaseFieldCrystal”
Tuesday3:10pm
Room209A
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Center for PRedictive Integrated Structural Materials Science
FourierSpaceDFT
(e.g.VASP)
StatisticalMechanics
CASM
PhaseDiagrams
CASM/CALPHAD
DislocationDynamics
LLNL-ParaDISCrystalPlasticity
PRISMS-Plasticity
ContinuumPlasticity
PRISMS-Plasticity
PRISMSCenterIntegratedSoftware:
ReleasedCodes
PhaseField
PRISMS-PF
PRISMSReleasedSoftware
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Center for PRedictive Integrated Structural Materials Science
PRISMSCenter
Enablingacceleratedpredictivematerialsscience.
• Linking Experiments & Simulations
• Advanced Quantitative Experiments
• Collaborative Community PRISMS
ComputationalTools
PRISMSComputational
Tools
MaterialsCommonsMaterialsCommons
• Use Cases: Magnesium Alloys
- Microstructural Evolution
- Mechanical Behavior
IntegratedScience
IntegratedScience
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Center for PRedictive Integrated Structural Materials Science
Magnesium Alloys
• Magnesiumalloysareanimportant
materialchoiceforlightweighting
vehicles,savingfuelandreducing
emissions.
• Toexpandtheapplicationspace,property
improvementsarerequired.
• Magnesiumalloydevelopmentisata
veryimmaturestage
• Magnesiumalloysrepresentanimportant
opportunityfordemonstratingthe
PRISMSframework&capability
MagnesiumAlloysasaPRISMSDemonstrator
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Center for PRedictive Integrated Structural Materials Science
• Strength
• Fatigue
• Ductility
• Corrosion
• Creep
• Affordability
Wecan’tdoitallwithinThe
PRISMSCenter– soweneed
tohaveanextensible
capabilityandacommunity
ofcollaboratorstoextendit.
MagnesiumAlloyDevelopmentNeeds
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Center for PRedictive Integrated Structural Materials Science
Mg-Rare-Earthalloysareexceptionallystrong
Mg-RareEarthalloysareunusuallystrong
Precipitatesorientedperpendicular
tothebasalplanearemorelikelyto
blockdislocationsgliding onbasal
planes
• WhydoMg-REalloyshaveprecipitatesoriented inthisspecialway?
• Arethereotheralloyingapproachesthatmightbehaveinsimilarways?
• Canwepredictprecipitateeffectsonproperties tooptimizealloys&processes?
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GrainSize
&Texture
Cracks
Slip
DamageMechanisms&Microstructures
Grainboundary
precipitates
Fine
precipitate
Structures
Twins
CenterforPRedictive Integrated
StructuralMaterialsScience
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Center for PRedictive Integrated Structural Materials Science
PRISMSUseCaseIntegration
Precipitate
Evolution
Recrystallization
&GrainGrowth
Tensile
Behavior
Fatigue
Behavior
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Center for PRedictive Integrated Structural Materials Science
RealSpaceDFT
PRISMS-RSDFT
FourierSpaceDFT
(e.g.VASP)
Atomicscale
constitutivelaws
StatisticalMechanics
CASM
PhaseDiagrams
CASM/CALPHAD
DislocationDynamics
LLNL-ParaDIS
PhaseFieldCrystal
PRISMS-PFC*
CrystalPlasticity
PRISMS-Plasticity
ContinuumPlasticity
PRISMS-Plasticity
EXPERIMENTS (nucleation,
kinetics,etc.)
EXPERIMENTS (slip,
twinning,crack,etc.)
Mechano-Chemistry
PRISMS-MC*
PRISMSCenterIntegratedFrameworkEnablingacceleratedpredictivematerialsscience
PhaseField
PRISMS-PF
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Center for PRedictive Integrated Structural Materials Science
FourierSpaceDFT
(e.g.VASP)
StatisticalMechanics
CASM
PhaseDiagrams
CASM/CALPHADEXPERIMENTS (nucleation,
kinetics,etc.)
PRISMSCenterIntegratedFramework
PrecipitateEvolutionUseCase
PhaseField
PRISMS-PF
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Center for PRedictive Integrated Structural Materials Science
ßCalculatedmetastablehcp phasediagram
IntegratingExperiments– Simulation- Theory
β '
D019
β ''
0.00 0.05 0.10 0.15 0.20 0.25xNd
300
400
500
600
700
800
900
1000
Tem
perature(K
)
α–Mg
β (Mg7Nd) D019β 01
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β’’’andthemetastablephasediagram
Natarajan,Solomon, Puchala,Marquis,VanderVen,ActaMat2016
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Center for PRedictive Integrated Structural Materials Science
[0001]
2 hours Interfacialenergyanisotropyonly
Interfacialenergyanisotropy+Elastic
misfitstrain
Elasticmisfitstrainonly
•2D & 3D phase-field simulations of morphology
UsingPRISMS-PFtostudyfactors
influencingβ’(β‘’’)precipitatemorphology
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Center for PRedictive Integrated Structural Materials Science
[1-100]
[0001][11-20]
• 13%misfitalong[11-20]causes
theprecipitatetoflattenintoa
lenticularshape
• Interfacialenergyanisotropy
causesslightelongationalong
[1-100]vs.[0001]
β’(β’’’)MorphologicalEvolution
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Center for PRedictive Integrated Structural Materials Science
[1-100]
[0001][11-20]
• 13%misfitalong[11-20]causes
theprecipitatetoflattenintoa
lenticularshape
• Interfacialenergyanisotropy
causesslightelongationalong
[1-100]vs.[0001]
β’(β’’’)MorphologicalEvolution
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Center for PRedictive Integrated Structural Materials Science
[0001]
UsingPRISMS-PFcapabilities
tosimulatelargeprecipitatepopulations
• Adding nucleation,
anisotropic
interfacialenergy
• Highprecipitate
densitycalculations
ongoing
1000 Precipitates
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Center for PRedictive Integrated Structural Materials Science
FourierSpaceDFT
(e.g.VASP)
StatisticalMechanics
CASM
PhaseDiagrams
CASM/CALPHADEXPERIMENTS (nucleation,
kinetics,etc.)
PRISMSCenterIntegratedFramework
PrecipitateEvolutionUseCase
PhaseField
PRISMS-PF
PRISMSPrecipitateUseCaseTMSTalks:
• AntonVanderVen
“CASM”
Monday10:10am
• Anidrudh Natarajan
“ModelingprecipitationinMg-Nd”
Tuesday2:50pm
Room208B
• EllenSolomon
“Structureofbeta’’’inMg-Nd”
Tuesday4:00pm
Room204
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Center for PRedictive Integrated Structural Materials Science
FourierSpaceDFT
(e.g.VASP)
StatisticalMechanics
CASM
PhaseDiagrams
CASM/CALPHAD
DislocationDynamics
LLNL-ParaDIS
EXPERIMENTS (nucleation,
kinetics,etc.)
PRISMSCenterIntegratedFramework
PrecipitateEvolutionUseCase
PhaseField
PRISMS-PF
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Center for PRedictive Integrated Structural Materials Science
RealSpaceDFT
PRISMS-RSDFT
FourierSpaceDFT
(e.g.VASP)
Atomicscale
constitutivelawsDislocationDynamics
LLNL-ParaDISCrystalPlasticity
PRISMS-Plasticity
ContinuumPlasticity
PRISMS-Plasticity
EXPERIMENTS (slip,
twinning,crack,etc.)
PRISMSCenterIntegratedFramework
TensileBehaviorUseCase
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Center for PRedictive Integrated Structural Materials Science
• Simulatedislocationglidingonbasalslipplane(usingPARADIS)
10-hour AgedCRSS = 3.5MPa
50-hour AgedCRSS = 16MPa
CollaborationwithLLNL:usedpre-releaseversionofPARADISincorporating themobility
lawforHCPmaterials,wemodified thecodetoincludeprecipitatestrengthening.
Predictedinfluenceof
statisticalprecipitate
distributions onCRSSis
~40%higher than
existinganalytical
models
Material:Mg-9Al-1Znalloy
Agedat168C
Simulatingtheinfluenceofprecipitateson
criticalresolvedshearstrength(CRSS)
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Peierls stress
0.7MPa (Literature:Shen)
Grainboundarystrengthening
12MPa (Literature:Caceres)
SolidSolutionstrengthening
4.6MPa (Literature:Trinkle)
Precipitate-Dislocationinteractions
16.0MPa (thiswork)
Slipsystem
deformation resistance
33.3MPa
DFT
Calculations
Experiments
Dislocation
Dynamics
Calculation of basal CRSS in AZ91
Experiment:
151MPa/5=30.2MPa
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Center for PRedictive Integrated Structural Materials Science
Virtualtensiletestingusing
PRISMS– Plasticity(CPFE)Mg-Nd-Y(WE43)
T6temper
EBSD
3Dorientationmap
Mode τ0α (MPa) h0 (MPa) τsat (MPa) a
Basal<a> 22.5 30 63 1.1
Prism <a> 61.2 39 189 0.8
Pyram <a> 61.2 39 189 0.8
Pyram<c+a> 61.2 39 189 0.8
• Developedmethods to
instantiatestatistically
representativepolycrystals
fromEBSDMaps
• PRISMS-Plasticitycode
parameterscanbe
obtained fromDFT/DD
simulationsand/or
experiments
MaptoODFSampleRVE
CPFEtensiletest
Postprocess
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Center for PRedictive Integrated Structural Materials Science
PRISMS-Plasticity(CPFE)iscapableof
simulatinglargemicrostructuralsets
RepresentativeTextureODF CPFEsimulation
Elastic Moduli: (Flowers et al.)C11 = 153.97 GPa; C12 = 85.78GPa; C13 = 67.16 GPa;C33= 183.0 GPa; C44 = 46.27 GPaSlip Resistance parameters: (Salem et al.)τ0 (basal) = 37 MPa; τ0 (basal) = 49 MPa; τ0 (pyramidal) = 197 MPa; τ0 (twin) = 213 MPa; h0=150 MPa; q=1.4 Hardening Rule:
!τ 0α = Hαβ !γβ
β
N
∑ hαβ = h0β (q+ (1− q)δαβ )(1−
τ 0α
τ sat)a
InitialMicrostructure
750grains(600*600*600µm) (32*32*32elements)=107811DOF’s
Computational cost~96CPUHours
200timesteps(~1000solve)
Weakly basal
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33CenterforPRedictiveIntegrated
StructuralMaterialsScience
DICeyyexx
eyyexx
CPFEAPredictions
DIC
• DigitizeEBSDmaps,
extrudein3D,perform
PRISMSCrystalPlasticity
simulation
• Displacementboundary
conditionsbasedonDIC
SEM-DICvalidationofcrystalplasticitypredictions
Basal
Prismatic
Pyramidal<a>
Predicted
Slip
Activity
MeasuredSlip
Activity
Predictedslipactivity
andstraindistribution
comparewellwith
experimentalresults
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RealSpaceDFT
PRISMS-RSDFT
FourierSpaceDFT
(e.g.VASP)
Atomicscale
constitutivelawsDislocationDynamics
LLNL-ParaDISCrystalPlasticity
PRISMS-Plasticity
ContinuumPlasticity
PRISMS-Plasticity
EXPERIMENTS (slip,
twinning,crack,etc.)
PRISMSCenterIntegratedFramework
FatigueBehaviorUseCase
CenterforPRedictive Integrated
StructuralMaterialsScience
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Short Crack Growth Behavior – Microstructural Effects
NosignificantinfluenceofmicrostructureonaverageSFCGbehavior
T5: Localmicrostructurehadlittleeffectoncrackgrowth rates.
Underaged andT6: Strongly affectedbylocalmicrostructure– growthratecurves
showcrackretardationandarrests.
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CenterforPRedictive Integrated
StructuralMaterialsScience
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Crackpathanalysisindicatesamixofcrackingmodes
• High percentages of cracks along basal planes and non-crystallographic transgranular fracture
• Observation of “Micro-beach” marks allows quantification of local crack growth rates for use in FCG simulations
T6
0
10
20
30
40
50
60
Basal Prismatic Pyramidal UnknownXtal GrainBoundary Non-Xtal Transgranular
PercentofTotalLength(%) T5Condition
UnderagedCondition
T6Condition
CenterforPRedictive Integrated
StructuralMaterialsScience
Micro-beachmarks
CrackPathAnalysis
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PRISMS-CPFEFatigueCrackPathPrediction
SEMcrackpathimage
onEBSDimage[PRISMS
Experiments]
Numericalcrackpath
(Basaltraceofeachgrainsareshown)
• Crackpathssimulatedusing
PRISMSCE+VMMwith
cohesivetractionlawgiven
byslipsystemCRSSandGB
cohesivestrength.
• Thecrackcriteriais
combinationofCRSSand
sliptraceanglewithmax.
principal stressplane.
Preliminary resultsare
directionallycorrect
CenterforPRedictive Integrated
StructuralMaterialsScience
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UFSEM:insituultrasonicfatigueshortcrackgrowthinSEM
• UseEBSDmapsandFIBto
selectneighborhoods
• Grainboundariescause
reorientationofcrackpath
Comparison
with
simulations
topredict
localcrack
growth
retardation
CenterforPRedictive Integrated
StructuralMaterialsScience
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RealSpaceDFT
PRISMS-RSDFT
FourierSpaceDFT
(e.g.VASP)
Atomicscale
constitutivelawsDislocationDynamics
LLNL-ParaDISCrystalPlasticity
PRISMS-Plasticity
ContinuumPlasticity
PRISMS-Plasticity
EXPERIMENTS (slip,
twinning,crack,etc.)
PRISMSCenterIntegratedFramework
FatigueBehaviorUseCase
PRISMSFatigueUseCaseTalks:
• JakeAdams
“HCFinWE43”
Wed5pm
Room213
CenterforPRedictive Integrated
StructuralMaterialsScience
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Center for PRedictive Integrated Structural Materials Science
PRISMSCenter- VisionEnableacceleratedpredictivematerialsscience.
• Linking Experiments & Simulations
• Collaborative Community
• Advanced Quantitative Experiments
• Open Source
• Integrated Hierarchical Multi-Scale
• Computationally Efficient
• Extensible
• Advanced Methods
• Collaboration & Community
• Experimental & Simulation Information
• Seamless, Continuous Workflow
• Provenance Tracking
• Accelerate model building and validation
PRISMSComputational
Tools
PRISMSComputational
Tools
MaterialsCommonsMaterialsCommons
IntegratedScience
IntegratedScience
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Center for PRedictive Integrated Structural Materials Science
MaterialsCommons– EntryPage
The Materials Commons
A unique collaborative environment
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Center for PRedictive Integrated Structural Materials Science
MaterialsCommons– EntryPage
The Materials Commons
User Interface
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Center for PRedictive Integrated Structural Materials Science
MaterialsCommons– EntryPageThe Materials Commons Data Model
Sample
Sample
Sample Sample SampleSample SampleSample
SampleSampleSample
Sample
• Supplier
• Composition
• Geometry
• Treatment
Sectioning
• Location
• Orientation
Treatment
Machining
Fatigue
Analysis SEM
Fatigue
File
Process
• Text SampleAttributes
Sample
• Grainsize
• Morphology
• Ppt.size
• Grain
orientation
• Ppt.
chemistry
• Nf vs.
Δε
• Nf vs.
Δε
• Crack
location
• Images
• Measurements
• Images
• Measurements
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Center for PRedictive Integrated Structural Materials Science
The Materials Commons
A unique collaborative environment
• Focusedonstructuralmaterials
community
• Seamlesspartofscientificworkflow
includingprovenance
• Experimentsandsimulations
• Collaborationenvironment
• Newmechanismsforsharinginformation
– andreasonstoshare!
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Center for PRedictive Integrated Structural Materials Science
PRISMSCenter– CollaborativeCommunity!
• Linking Experiments & Simulations
• Collaborative Community
• Advanced Quantitative Experiments
• Open Source
• Integrated Hierarchical Multi-Scale
• Computationally Efficient
• Extensible
• Advanced Methods
• Collaboration & Community
• Experimental & Simulation Information
• Seamless, Continuous
• Workflow
• Provenance Tracking
• Accelerate model building and validation
PRISMSComputational
Tools
PRISMSComputational
Tools
MaterialsCommonsMaterialsCommons
• Use Cases (Magnesium Alloys)- Microstructural Evolution- Mechanical Behavior
IntegratedScience
IntegratedScience
Centerfor PRedictive Integrated
StructuralMaterialsScience
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Center for PRedictive Integrated Structural Materials Science
PRISMS CenterAnnualWorkshop
BuildingthePRISMSCommunity
prisms-center.orgWebsite:Nextworkshop:August16-19,2016
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Center for PRedictive Integrated Structural Materials Science
ThePRISMSCenter
Summary
• ThePRISMSCenterisfocusedonprovidingnew
computationaltoolsandaframeworkforthestructural
metalscommunityanddemonstratingonadvancedMg
alloys.
• Workingtogetherwearemakinggreatprogress and
generating:
- Excitingnewscience!
- Software:AvailablenowonGitHub
- InformationviaMaterialsCommons:StayTuned
• Weencourageyoutouseandco-developthesetoolsand
joinusatournextworkshopAug16-19,2016.
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Center for PRedictive Integrated Structural Materials Science
Thanks!
• Website:prisms-center.org
• Email:[email protected]
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Center for PRedictive Integrated Structural Materials Science
Thanks!
Website:prisms-center.org
Myemail:[email protected]