A Software Framework for Designing Material

Transcription

1 Engineering Conferences International ECI Digital Archives Harnessing The Materials Genome: Accelerated Materials Development via Computational and Experimental Tools Proceedings Fall A Software Framework for Designing Material David Cebon University of Cambridge Mike Ashby Granta Design ltd Follow this and additional works at: Part of the Biomedical Engineering and Bioengineering Commons Recommended Citation David Cebon and Mike Ashby, "A Software Framework for Designing Material" in "Harnessing The Materials Genome: Accelerated Materials Development via Computational and Experimental Tools", J.-C. Zhao, The Ohio State Univ.; M. Asta, Univ. of California Berkeley; Peter Gumbsch Institutsleiter Fraunhofer-Institut fuer Werkstoffmechanik IWM; B. Huang, Central South University Eds, ECI Symposium Series, (2013). This Conference Proceeding is brought to you for free and open access by the Proceedings at ECI Digital Archives. It has been accepted for inclusion in Harnessing The Materials Genome: Accelerated Materials Development via Computational and Experimental Tools by an authorized administrator of ECI Digital Archives. For more information, please contact franco@bepress.com.

2 A SOFTWARE FRAMEWORK FOR DESIGNING MATERIALS ECI Conference on Harnessing the Materials Genome David Cebon and Mike Ashby University of Cambridge & Granta Design Ltd D Cebon, MF Ashby 9/2012

3 Presentation Contents 1. Background 2. A Framework for Multiscale Modeling 3. A Framework for Materials Design 4. Case Study Hybrid Synthesis 5. Conclusions

4 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 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?

5 Systematic Material Selection: Material indices FUNCTION Tie Beam Shaft Column Mechanical, Thermal, Electrical... Each combination of CONSTRAINTS Stiffness specified Strength specified Fatigue limit Geometry specified Function Constraint Objective Free variable OBJECTIVE Minimum cost Minimum weight Maximum energy storage Minimum eco- impact INDEX ρ ρ M M= = 1/ 2 E σ y has a characterising material index Minimise this! Minimise this!

6 Modulus and Density Vector for material development HOLE E 1/2 /ρ HOLE Contours of E 1/2 /ρ

7 What Properties?

8 What Properties?

9 What Properties? Engineering Materials Micromechanics Physics Atomistic calculations

10 A Framework for Multiscale Modelling D Cebon, MF Ashby 9/2012

11 Multiscale Modelling 1.E+00 1.E-01 1.E-02 Information Management: Store the answer... Macro FEA 1.E-03 Length Scale (m) 1.E-04 1.E-05 1.E-06 1.E Discrete Disloc n Plasticity Enhanced nonlocal & strain gradient plasticity 1.E-08 1.E-09 1.E-10 Single defect Calibration Requirements flow:... Ask the question 1.E-11 Molecular dynamics First Principles 1.E-12 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 Time Scale (Seconds)

12 Proposed Architecture Material Testing Process Testing Input data interface Data Analysis & Transformation Test data Virtual data Database Material properties, pedigree, allowables, etc Computational tools: Material structure & props Process models Output data interface Data Visualization & Informatics Tools Material selection & interface to CAE tools

13 Proposed Architecture Material Testing Process Testing Universal connection tool: Translate names, units, etc Write computed results to database Document calculations & assumptions Input data interface Data Analysis & Transformation Test data Virtual data Database Material properties, pedigree, allowables, etc Computational tools: Material structure & props Process models Workflow & Optimizer Output data interface Data Visualization & Informatics Tools Material selection & interface to CAE tools Universal connection tool: Interrogate Database Translate names, units, etc Import data into computational tool

14 NIST Demo Atomistics Database Simulation Data Calculation Pedigree

15 NIST Demo Atomistics Database Model Description Record

16 NIST Demo Atomistics Database Validating models with experimental data

17 A Framework for Materials Design D Cebon, MF Ashby 9/2012

18 Systematic Materials Design (CAD) Needs: from commercial applications Specify material performance requirements Hole in property space Material property synthesis Processability and cost modelling Make, test, iterate Eureka!

19 Research Framework: Material Property Synthesis Alloys Polymers Ceramics Hybrids 1. Trajectory Guidance Combination rules for alloy systems Select by Analogy 'Enlightened Empiricism Neural Networks, etc Material Property Charts & Indices 2. Compatibility Atom size, solubility, structure, non-equilibrium systems, etc Manufactured Compatibility 3. Microstructure Prediction 4. Property Prediction 5. Evaluation & Optimal Selection Thermodynamic models- eg CALPHAD method Meso phase models Many modelling approaches at various length scales Quantum mechanics,dynamics Molecular mechanics and dynamics, Meso phase modelling Numerical and graphical methods Specified by designer Micromechanical Models Graphical Optimization Methods Case Study

20 Case Study Light, Stiff Panels: Hybrid Synthesis D Cebon, MF Ashby 9/2012

21 Systematic Material Selection: Material indices FUNCTION Tie Beam Shaft Column Mechanical, Thermal, Electrical... Each combination of CONSTRAINTS Stiffness specified Strength specified Fatigue limit Geometry specified Function Constraint Objective Free variable OBJECTIVE Minimum cost Minimum weight Maximum energy storage Minimum eco- impact INDEX ρ M = 1/ E has a characterising material index 2 Minimise this!

22 Modulus and Density Trajectory Guidance HOLE E 1/2 /ρ HOLE Contours of E 1/2 /ρ

23 Innovation through macrostructure From Manufacturing Material Effects Image courtesy Dr. Sacha Peters Courtesy University of Liverpool BASF Neopor EPS foam

24 Configurations Triangulated cell faces Lattice cell Sandwich cell Reliable models exist for their mechanical, thermal, electrical properties, acoustic properties

25 Expand material property space: Lattices 2800 materials Contours of E 1/2 /ρ

26 Expand material property space: Sandwiches 2800 materials Contours of E 1/2 /ρ

27 Expand material property space: Structures 2800 materials Contours of E 1/2 /ρ

28 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

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30 Example of hybrid synthesis

31 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