2016 PRISMS Center Overview for ICME Short Course for Binder

Center for PRedictive Integrated Structural Materials Science

PRISMSCenter

CenterforPRedictive Integrated

StructuralMaterialsScience

ADOESoftwareInnovationCenter

fortheStructuralMetalsCommunity

2016ICMEShortCourse

Website:prisms-center.org


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


PRISMSCenterMembers


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


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


PRISMSCenter– OurGoal

Establishauniquescientificplatformthatwill

enableacceleratedpredictivematerials

science

PRISMSComputational

Tools

PRISMSComputational

Tools

MaterialsCommonsMaterialsCommons

IntegratedScience

IntegratedScience


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


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


• Use Cases (Magnesium Alloys)- Microstructural Evolution- Mechanical Behavior

IntegratedScience

IntegratedScience

Centerfor PRedictive Integrated



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!!


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


FourierSpaceDFT

(e.g.VASP)


CASM

PhaseDiagrams

CASM/CALPHAD

DislocationDynamics

LLNL-ParaDISCrystalPlasticity

PRISMS-Plasticity

ContinuumPlasticity

PRISMS-Plasticity

PRISMSCenterIntegratedSoftware:

ReleasedCodes

PhaseField

PRISMS-PF

PRISMSReleasedSoftware


PRISMSCenter

Enablingacceleratedpredictivematerialsscience.

• Linking Experiments & Simulations

• Advanced Quantitative Experiments

• Collaborative Community PRISMS

ComputationalTools

PRISMSComputational

Tools


• Use Cases: Magnesium Alloys

- Microstructural Evolution

- Mechanical Behavior

IntegratedScience

IntegratedScience


Magnesium Alloys

• Magnesiumalloysareanimportant

materialchoiceforlightweighting

vehicles,savingfuelandreducing

emissions.

• Toexpandtheapplicationspace,property

improvementsarerequired.

• Magnesiumalloydevelopmentisata

veryimmaturestage

• Magnesiumalloysrepresentanimportant

opportunityfordemonstratingthe

PRISMSframework&capability

MagnesiumAlloysasaPRISMSDemonstrator


• Strength

• Fatigue

• Ductility

• Corrosion

• Creep

• Affordability

Wecan’tdoitallwithinThe

PRISMSCenter– soweneed

tohaveanextensible

capabilityandacommunity

ofcollaboratorstoextendit.

MagnesiumAlloyDevelopmentNeeds


Mg-Rare-Earthalloysareexceptionallystrong

Mg-RareEarthalloysareunusuallystrong

Precipitatesorientedperpendicular

tothebasalplanearemorelikelyto

blockdislocationsgliding onbasal

planes

• WhydoMg-REalloyshaveprecipitatesoriented inthisspecialway?

• Arethereotheralloyingapproachesthatmightbehaveinsimilarways?

• Canwepredictprecipitateeffectsonproperties tooptimizealloys&processes?

16

GrainSize

&Texture

Cracks

Slip

DamageMechanisms&Microstructures

Grainboundary

precipitates

Fine

precipitate

Structures

Twins




PRISMSUseCaseIntegration

Precipitate

Evolution

Recrystallization

&GrainGrowth

Tensile

Behavior

Fatigue

Behavior


RealSpaceDFT

PRISMS-RSDFT

FourierSpaceDFT

(e.g.VASP)

Atomicscale

constitutivelaws


CASM

PhaseDiagrams

CASM/CALPHAD

DislocationDynamics

LLNL-ParaDIS

PhaseFieldCrystal

PRISMS-PFC*

CrystalPlasticity

PRISMS-Plasticity

ContinuumPlasticity

PRISMS-Plasticity


kinetics,etc.)

EXPERIMENTS (slip,


Mechano-Chemistry

PRISMS-MC*

PRISMSCenterIntegratedFrameworkEnablingacceleratedpredictivematerialsscience

PhaseField

PRISMS-PF


FourierSpaceDFT

(e.g.VASP)


CASM

PhaseDiagrams

CASM/CALPHADEXPERIMENTS (nucleation,

kinetics,etc.)

PRISMSCenterIntegratedFramework

PrecipitateEvolutionUseCase

PhaseField

PRISMS-PF


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

21

β’’’andthemetastablephasediagram

Natarajan,Solomon, Puchala,Marquis,VanderVen,ActaMat2016


[0001]

2 hours Interfacialenergyanisotropyonly

Interfacialenergyanisotropy+Elastic

misfitstrain

Elasticmisfitstrainonly

•2D & 3D phase-field simulations of morphology

UsingPRISMS-PFtostudyfactors

influencingβ’(β‘’’)precipitatemorphology


[1-100]

[0001][11-20]

• 13%misfitalong[11-20]causes

theprecipitatetoflattenintoa

lenticularshape

• Interfacialenergyanisotropy

causesslightelongationalong

[1-100]vs.[0001]

β’(β’’’)MorphologicalEvolution


[0001]

UsingPRISMS-PFcapabilities

tosimulatelargeprecipitatepopulations

• Adding nucleation,

anisotropic

interfacialenergy

• Highprecipitate

densitycalculations

ongoing

1000 Precipitates


FourierSpaceDFT

(e.g.VASP)


CASM

PhaseDiagrams

CASM/CALPHADEXPERIMENTS (nucleation,

kinetics,etc.)



PhaseField

PRISMS-PF

PRISMSPrecipitateUseCaseTMSTalks:

• AntonVanderVen

“CASM”

Monday10:10am

• Anidrudh Natarajan

“ModelingprecipitationinMg-Nd”

Tuesday2:50pm

Room208B

• EllenSolomon

“Structureofbeta’’’inMg-Nd”

Tuesday4:00pm

Room204


FourierSpaceDFT

(e.g.VASP)


CASM

PhaseDiagrams

CASM/CALPHAD

DislocationDynamics

LLNL-ParaDIS


kinetics,etc.)



PhaseField

PRISMS-PF


RealSpaceDFT

PRISMS-RSDFT

FourierSpaceDFT

(e.g.VASP)

Atomicscale

constitutivelawsDislocationDynamics


PRISMS-Plasticity

ContinuumPlasticity

PRISMS-Plasticity

EXPERIMENTS (slip,



TensileBehaviorUseCase


• 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)

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


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


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

33CenterforPRedictiveIntegrated


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

34

RealSpaceDFT

PRISMS-RSDFT

FourierSpaceDFT

(e.g.VASP)

Atomicscale



PRISMS-Plasticity

ContinuumPlasticity

PRISMS-Plasticity

EXPERIMENTS (slip,



FatigueBehaviorUseCase



Short Crack Growth Behavior – Microstructural Effects

NosignificantinfluenceofmicrostructureonaverageSFCGbehavior

T5: Localmicrostructurehadlittleeffectoncrackgrowth rates.

Underaged andT6: Strongly affectedbylocalmicrostructure– growthratecurves

showcrackretardationandarrests.

35



36

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



Micro-beachmarks

CrackPathAnalysis

37

PRISMS-CPFEFatigueCrackPathPrediction

SEMcrackpathimage

onEBSDimage[PRISMS

Experiments]

Numericalcrackpath

(Basaltraceofeachgrainsareshown)

• Crackpathssimulatedusing

PRISMSCE+VMMwith

cohesivetractionlawgiven

byslipsystemCRSSandGB

cohesivestrength.

• Thecrackcriteriais

combinationofCRSSand

sliptraceanglewithmax.

principal stressplane.

Preliminary resultsare

directionallycorrect



38

UFSEM:insituultrasonicfatigueshortcrackgrowthinSEM

• UseEBSDmapsandFIBto

selectneighborhoods

• Grainboundariescause

reorientationofcrackpath

Comparison

with

simulations

topredict

localcrack

growth

retardation



39

RealSpaceDFT

PRISMS-RSDFT

FourierSpaceDFT

(e.g.VASP)

Atomicscale



PRISMS-Plasticity

ContinuumPlasticity

PRISMS-Plasticity

EXPERIMENTS (slip,



FatigueBehaviorUseCase

PRISMSFatigueUseCaseTalks:

• JakeAdams

“HCFinWE43”

Wed5pm

Room213




PRISMSCenter- VisionEnableacceleratedpredictivematerialsscience.


• Collaborative Community


• Open Source

• Integrated Hierarchical Multi-Scale

• Computationally Efficient

• Extensible




• Seamless, Continuous Workflow



PRISMSComputational

Tools

PRISMSComputational

Tools


IntegratedScience

IntegratedScience


MaterialsCommons– EntryPage

The Materials Commons

A unique collaborative environment


MaterialsCommons– EntryPage


User Interface


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



A unique collaborative environment

• Focusedonstructuralmaterials

community

• Seamlesspartofscientificworkflow

includingprovenance

• Experimentsandsimulations

• Collaborationenvironment

• Newmechanismsforsharinginformation

– andreasonstoshare!


PRISMSCenter– CollaborativeCommunity!


• Collaborative Community


• Open Source

• Integrated Hierarchical Multi-Scale

• Computationally Efficient

• Extensible




• Seamless, Continuous

• Workflow



PRISMSComputational

Tools

PRISMSComputational

Tools


• Use Cases (Magnesium Alloys)- Microstructural Evolution- Mechanical Behavior

IntegratedScience

IntegratedScience

Centerfor PRedictive Integrated



PRISMS CenterAnnualWorkshop

BuildingthePRISMSCommunity

prisms-center.orgWebsite:Nextworkshop:August16-19,2016


ThePRISMSCenter

Summary

• ThePRISMSCenterisfocusedonprovidingnew

computationaltoolsandaframeworkforthestructural

metalscommunityanddemonstratingonadvancedMg

alloys.

• Workingtogetherwearemakinggreatprogress and

generating:

- Excitingnewscience!

- Software:AvailablenowonGitHub

- InformationviaMaterialsCommons:StayTuned

• Weencourageyoutouseandco-developthesetoolsand

joinusatournextworkshopAug16-19,2016.


Thanks!

• Website:prisms-center.org

• Email:[email protected]


Thanks!

Website:prisms-center.org

Myemail:[email protected]

2016 PRISMS Center Overview for ICME Short Course for Binder

Documents

Transcript of 2016 PRISMS Center Overview for ICME Short Course for Binder