Engineering Conferences InternationalECI Digital ArchivesHarnessing The Materials Genome: AcceleratedMaterials Development via Computational andExperimental Tools

Proceedings

Fall 10-1-2012

A Software Framework for Designing MaterialDavid CebonUniversity of Cambridge

Mike AshbyGranta Design ltd

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Recommended CitationDavid Cebon and Mike Ashby, "A Software Framework for Designing Material" in "Harnessing The Materials Genome: AcceleratedMaterials Development via Computational and Experimental Tools", J.-C. Zhao, The Ohio State Univ.; M. Asta, Univ. of CaliforniaBerkeley; Peter Gumbsch Institutsleiter Fraunhofer-Institut fuer Werkstoffmechanik IWM; B. Huang, Central South University Eds,ECI Symposium Series, (2013). http://dc.engconfintl.org/materials_genome/4

A SOFTWARE FRAMEWORK FOR DESIGNING MATERIALS

© D Cebon, MF Ashby 9/2012

ECI Conference on Harnessing the Materials Genome

David Cebon and Mike AshbyUniversity of Cambridge

& Granta Design Ltd

Presentation Contents

1. Background

2. A Framework for Multiscale Modeling

3. A Framework for Materials Design3. A Framework for Materials Design

4. Case Study – Hybrid Synthesis

5. Conclusions

Harnessing the Materials Genome

Aim of the MGI:

• Rapid development and insertion of new materials?

Essential components of the solution:

• Material structure and property prediction software

• Material design methodologies and tools• Material design methodologies and tools

Analogy – Mechanical Product Development...

• Developed since 1960s, $20b per year industry

• Computer Aided Design (CAD):

�Pro/Engineer (PTC); CATIA (Dassault); NX (Siemens); Inventor (Autodesk)...

• Product Lifecycle Management (PLM):

�Windchill (PTC); ENOVIA (Dassault); Teamcenter (Siemens); PLM360 (Autodesk)...

What are the equivalents of CAD and PLM for Materials Development?

Systematic Material Selection:‘Material indices’

FUNCTION

Tie

Beam

Each combination of

Function

ConstraintObjectiveFree variable

has a

characterising material index

CONSTRAINTS

Stiffnessspecified

OBJECTIVE

Minimise this!

Shaft

Column

Mechanical,Thermal,

Electrical...

specified

Strengthspecified

Fatigue limit

Geometryspecified

Minimum cost

Minimumweight

Maximum energy storage

Minimum eco- impact

Minimise this!

INDEX

σ

ρ=

y

M

INDEX

ρ=

2/1EM

Modulus and Density

HOLE /ρE1/2

Vector for

material development

HOLE

Contours of

/ρE1/2

What Properties?

What Properties?

WhatProperties?

EngineeringMaterials

Micromechanics

PhysicsAtomistic

calculations

A Framework for Multiscale Modelling

© D Cebon, MF Ashby 9/2012

A Framework for Multiscale Modelling

Multiscale Modelling

1.E-05

1.E-04

1.E-03

1.E-02

1.E-01

1.E+00Information Management:

Store the answer...

Leng

th S

cale

(m

) Enhanced nonlocal& strain gradient

plasticity

Macro FEA

1.E-12

1.E-11

1.E-10

1.E-09

1.E-08

1.E-07

1.E-06

1.E-14 1.E-12 1.E-10 1.E-08 1.E-06 1.E-04 1.E-02 1.E+00 1.E+02 1.E+04

Requirements flow:

... Ask the question

Leng

th S

cale

(m

)

Time Scale (Seconds)

0 1 2 3 4

Molecular dynamicsFirst Principles

Single defectCalibration

Discrete Disloc’nPlasticity

Proposed Architecture

Data Analysis &

ProcessTesting

Input data interface

Test data

MaterialTesting

Virtual data

Computational tools:

Output data interface

Data Visualization &

Informatics Tools

Data Analysis &

Transformation DatabaseMaterial

properties, pedigree, allowables, etc

Material selection & interface to CAE tools

Computational tools:• Material structure & props• Process models

Proposed Architecture

Data Analysis &

ProcessTesting

Input data interface

Test data

MaterialTesting

Virtual data

Workflow &

Computational tools:

Universal connection tool:• Translate names, units, etc• Write computed results to database• Document calculations & assumptions

Output data interface

Data Visualization &

Informatics Tools

Data Analysis &

Transformation DatabaseMaterial

properties, pedigree, allowables, etc

Material selection & interface to CAE tools

Universal connection tool:• Interrogate Database• Translate names, units, etc• Import data into computational tool

&

Optimizer

Computational tools:• Material structure & props• Process models

NIST Demo Atomistics DatabaseSimulation Data

CalculationPedigree

NIST Demo Atomistics DatabaseModel Description Record

NIST Demo Atomistics DatabaseValidating models with experimental data

A Framework for Materials Design

© D Cebon, MF Ashby 9/2012

A Framework for Materials Design

Needs: from commercial applications

Specify material performance requirements� ‘Hole in property space’

Material property synthesis

Systematic Materials Design (CAD)

Material property synthesis

Processability and cost modelling

Make, test, iterate

Eureka!

Research Framework:Material Property Synthesis

Alloys Polymers Ceramics

2. CompatibilityAtom size, solubility, structure,non-equilibrium systems, etc

Combination rules for alloy systemsSelect by Analogy 'Enlightened Empiricism’

Neural Networks, etc

1. TrajectoryGuidance

Hybrids

MaterialProperty

Charts & Indices

‘Manufactured’Compatibility

3. MicrostructurePrediction

Thermodynamic models- eg CALPHAD methodMeso phase models

4. PropertyPrediction

Many modelling approaches at various length scalesQuantum mechanics,dynamics

Molecular mechanics and dynamics, Meso phase modelling

5. Evaluation& OptimalSelection

Numerical and graphical methods

↑

CaseStudy

Specified by designer

MicromechanicalModels

Graphical Optimization

Methods

Case StudyLight, Stiff Panels: Hybrid Synthesis

© D Cebon, MF Ashby 9/2012

Light, Stiff Panels: Hybrid Synthesis

Systematic Material Selection:‘Material indices’

FUNCTION

Tie

Beam

Each combination of

Function

ConstraintObjectiveFree variable

has a

characterising material index

CONSTRAINTS

Stiffnessspecified

OBJECTIVE

Minimise this!

Shaft

Column

Mechanical,Thermal,

Electrical...

specified

Strengthspecified

Fatigue limit

Geometryspecified

Minimum cost

Minimumweight

Maximum energy storage

Minimum eco- impact

INDEX

ρ=

2/1EM

Modulus and Density

HOLE /ρE1/2

Trajectory

Guidance

HOLE

Contours of

/ρE1/2

Innovation through macrostructure

Image courtesy Dr. Sacha PetersFrom “Manufacturing Material Effects”

Image courtesy Dr. Sacha PetersFrom “Manufacturing Material Effects”

BASF Neopor EPS foam Courtesy University of Liverpool

Configurations

Triangulated

cell faces

Lattice cell

Reliable models exist for theirmechanical, thermal, electrical properties, acoustic properties

Sandwich cell

Expand material property space:Lattices

2800

materials

Contours of

/ρE1/2

Expand material property space:Sandwiches

2800

materials

Contours of

/ρE1/2

Expand material property space:Structures

2800

materials

Contours of

/ρE1/2

Conclusions

1. Multiscale modelling:

• Is necessary to predict macro-scale properties

• Is achievable in some areas, distant future in others

• Co-managing simulation and test data is a good way forward

• ���� ‘Materials Lifecycle Management’ (MLM)

2. Materials design:

• Individual software components exist, but not integrated

• Proposed framework for ‘Materials CAD’: demonstrated for hybrid materials

3. Research and Technology Development Needs:

• Development of a rich, open framework for integrating multiscale modelling tools and sharing of test data and virtual data

• Data, interface and communications standards

• Development of multiscale modelling ‘recipes’ for key material classes

• Development materials design tools

� A Grand Challenge…

Example of hybrid synthesis

Hybrid materials

Design variables:

� Choice of materials

� Volume fractions� Configuration� Connectivity

� Scale

The hybrid synthesizer

� Explore configurations, with

free material choice� Explore structured-structures

� A shell: insert models for

other configurations