Accelerated Development of Materials, The Future Is Here (!) - - PowerPoint PPT Presentation

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Accelerated Development of Materials, The Future Is Here (!) - - PowerPoint PPT Presentation

May 21, 2023 161 likes •641 views

High Performance Research Computing Accelerated Development of Materials, The Future Is Here (!) Raymundo Arryave Accelerated Development of Materials, The Future Is Here (!) Raymundo Arryave Department of Materials Science and

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Accelerated Development of Materials, The Future Is Here (!)

– Raymundo Arróyave

High Performance Research Computing

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Materials Science and Engineering

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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Some Definitions: Materials Science & Engineering

Structure Property Processing Performance

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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Some Definitions: Processing

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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Some Definitions: Structure

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

http://www..dierk-raabe.com/biological-natural-materials/chitin/

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Some Definitions: Properties/Performance

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

http://www..tangram.co.uk/TI-Polymer-High_temperature_plastics.html

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Materials Development

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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A Bit of History: Materials Development through Time

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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Materials Performance over Time:

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

  • For 99% of history, materials development and performance was gradual
  • Once materials science was developed as a discipline, materials performance has

evolved exponentially (although right now we have reached saturation)

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Materials Development has reached Saturation in Many Applications:

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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Materials Development

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

  • In prehistory:
  • Materials development is completely accidental
  • ‘Wheel’ is perhaps discovered millions of times
  • Antiquity (begining of our civilization):
  • Development of rules and ‘recipes’ based on empirical observation
  • Nice example: ritual followed by master Japanese swordsmiths
  • Modern Age:
  • Knowledge is organized/systematized
  • Development of Scientific Method (experiment, observation,

development of hypotheses)

  • Recognition of Materials Classes
  • Today:
  • Integration of three ‘kinds’ of knowing: experiment, theory, computation

(within an informatics framework)

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What Materials Science is About

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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The Challenge: Materials are Multi-Scale Systems!

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

Typical Time Frame ~ 15- 20 years!!! Goal: Reduce Cost and Time by Half The Materials Genome Initiative: Current activities:

Materials Genome Initiative

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Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

Materials Genome Initiative

High-throughput Computation/Experiments Multi-Scale Modeling Materials Informatics Database Development

SPS, PVD High-Performance Computing

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Multi-Scale Modeling

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

[Lagoudas]

Multi-Scale Computational Materials Science

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Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

Multi-scale Modeling Example: Discontinuous Precipitation

From DFT to Microstructure Evolution: Discontinuous Precipitation in Metallic Alloys Alloy trapped in metastable states:

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Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

Multi-scale Modeling Example: Discontinuous Precipitation

Discontinuous Precipitation in U-Nb Alloys DFT Phase Diagrams Diffusivities Microstructure Evolution via Phase Field Modeling

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High-throughput DFT

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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High-Throughput DFT

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

  • DFT- First Principles Calculations
  • High computational cost
  • Increased computational resources make it

possible to do ‘high throughput’ computational analysis

  • Tool Development: TAMMAL

[Materials Project, MIT]

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High-Throughput DFT

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

  • Many (relatively small) problems
  • Massively parallel computing

tasks (e.g. high-throughput ab initio)

  • Embarrassingly parallel

simulations (e.g. Monte Carlo)

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Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

HT Engine: TAMMAL

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Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

Example: MAX Phases

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Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

10,000’s calculations !

Example: MAX Phases

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Materials Modeling as a Tool for Design

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

  • 1. Elimination of Cu and Cu6Sn5
  • 2. Scallop-like morphology (Cu6Sn5)
  • 3. Isolated “lakes” of Sn and Thickness ratio of Cu6Sn5 and

Cu3Sn

  • 4. Column-like morphology of Cu3Sn

Extrapolation to other Geometries

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Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

Simulation-Assisted Interconnect Design

Packaging Application Interconnect Formation/Evolution

Computational Investigation Multi-Physics Phase Field Modeling

IMC Impingement Electromigration Microelasticity Segregation Void Formation

[1] [2] [3] [4] [6] [7] [8]

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Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

Simulation-Driven Process/Damage Maps

Cu-Sn TLP [Park 2014] Ag-Sn TLP [Lis 2014] (solidification time)

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Connecting Alloying/Processing-Microstructure-Properties

w(C), % T, Kelvin 0.2 0.4 0.6 0.8 950 1000 1050 1100 1150 Austenite+Ferrite Austenite Austenite+Ferrite+Cementite

Inputs: Composition, Heat Treatment, Thermo-Mechanical Processing Performance Strength Ductility

Synthesis/Design

1200 800 400 True stress, MPa 0.30 0.20 0.10 0.00 True strain, mm/mm

As-cast After optimization

Attributes Phase Constitution Microstructure

Analysis/Discovery

Experiments Simulations (?)

Mechanical Response Models

Simulations/Exp eriments

Inverse Mapping Thermo/ Kinetic Models Inverse Mapping

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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Putting Everything Together: Synergies between Experiments + Simulations

24 20 16 12 8 4

True Uniform Strain, %

20 18 16 14 12 10 8

C/Va

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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A New Framework for Materials Design:

  • Heat Treatment Design
  • Genetic Algorithm-based Alloy Design
  • Experimental

Characterization

1400 1200 1000 800 600 400 200 True Stress, MPa 0.30 0.20 0.10 0.00 True Strain, mm/mm

Optimized Not optimized Not optimized As homogenized

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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Materials Informatics

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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2016 Agrawal (APL)

The Fourth Paradigm:

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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Materials Informatics

  • Identify correlations between materials

descriptors and performance indicators

  • Correlations between multi-dimensional

data points

  • Use sophisticated informatics

approaches (i.e. classification/regression)

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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Connections Along Materials Science Paradigm

2016 Agrawal (APL)

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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Data-Enabled Materials Discovery

2016 Agrawal (APL)

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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Materials Informatics in my Group

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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Current Challenges

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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Computational Materials Science

  • Multi-scale problem must be explicitly

tackled.

  • Some progress in length-scale bridging. Not

much on bridging time scales

  • No unified code. Need to create interfaces

among multiple codes

  • Full multi-scale approach is still incredibly

expensive

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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Materials Informatics

  • Materials Science’s Big Data Flavor is

mostly of the ‘Variety’ Kind

  • Do not have (yet) materials informatics

infrastructure.

  • Materials data is scarce and difficult to

come by.

  • It is not clear that ‘data’ on its own is
  • sufficient. There is no free lunch

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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Beyond Computer-Aided Materials Design

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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Adaptive Materials Discovery

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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Source-Agnostic Materials Discovery

Thanks to: D. Allaire and A. Srivastava

  • Forget about ‘experiments’, ’computations’ and ‘data’
  • Everything is essentially an ‘information source’
  • There may be ways of fusing information that

exploits strengths of different ways of learning about materials while minimizing weaknesses

  • This is still completely unexplored

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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Fusing Multiple Sources Together

Source 1: Expensive Multi- scale Model Source 2: Cheap Effective Model Source 3: Statistical Model Source 4: Theory

HOW?????

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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Conclusions

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University

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  • Materials Development is a Hard Problem
  • Recent advances in computational resources

(hardware/software) have made computer-aided materials development possible

  • Recent emphasis on data-driven materials development

promises even more dramatic advances

  • There are limitations in these approaches, that can be

alleviated if we instead go source-agnostic

Conclusions

Accelerated Development of Materials, The Future Is Here (!)

Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University