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High Performance Research Computing Accelerated Development of Materials, The Future Is Here (!) – Raymundo Arróyave

Accelerated Development of Materials, The Future Is Here (!) Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University Materials Science and Engineering

Accelerated Development of Materials, The Future Is Here (!) Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University Some Definitions: Materials Science & Engineering Structure Performance Property Processing

Accelerated Development of Materials, The Future Is Here (!) Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University Some Definitions: Processing

Accelerated Development of Materials, The Future Is Here (!) Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University Some Definitions: Structure http://www..dierk-raabe.com/biological-natural-materials/chitin/

Accelerated Development of Materials, The Future Is Here (!) Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University Some Definitions: Properties/Performance http://www..tangram.co.uk/TI-Polymer-High_temperature_plastics.html

Accelerated Development of Materials, The Future Is Here (!) Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University Materials Development

Accelerated Development of Materials, The Future Is Here (!) Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University 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 Materials Performance over Time: • 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)

Accelerated Development of Materials, The Future Is Here (!) Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University 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 Materials Development • 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)

Accelerated Development of Materials, The Future Is Here (!) Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University 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 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 Materials Genome Initiative Typical Time Frame ~ 15- 20 years!!! Current activities: The Materials Genome Initiative: Goal: Reduce Cost and Time by Half

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 Multi-Scale Modeling Computation/Experiments SPS, PVD High-Performance Computing Materials Informatics Database Development

Accelerated Development of Materials, The Future Is Here (!) Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University Multi-Scale Modeling

Accelerated Development of Materials, The Future Is Here (!) Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University Multi-Scale Computational Materials Science [Lagoudas]

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: Alloy trapped in metastable states: Discontinuous Precipitation in Metallic Alloys

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 Phase Diagrams DFT Diffusivities Microstructure Evolution via Phase Field Modeling

Accelerated Development of Materials, The Future Is Here (!) Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University High-throughput DFT

Accelerated Development of Materials, The Future Is Here (!) Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University High-Throughput DFT • 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]

Accelerated Development of Materials, The Future Is Here (!) Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University High-Throughput DFT • Many (relatively small) problems • Massively parallel computing tasks (e.g. high-throughput ab initio) • Embarrassingly parallel simulations (e.g. Monte Carlo)

Accelerated Development of Materials, The Future Is Here (!) Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University HT Engine: TAMMAL

Accelerated Development of Materials, The Future Is Here (!) Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University Example: MAX Phases

Accelerated Development of Materials, The Future Is Here (!) Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University Example: MAX Phases 10,000’s calculations !

Accelerated Development of Materials, The Future Is Here (!) Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University 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 Extrapolation to other Geometries 3. Isolated “lakes” of Sn and Thickness ratio of Cu6Sn5 and 1. Elimination of Cu and Cu6Sn5 Cu3Sn 4. Column-like morphology of Cu3Sn 2. Scallop-like morphology (Cu6Sn5)

Accelerated Development of Materials, The Future Is Here (!) Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University Simulation-Assisted Interconnect Design Interconnect Formation/Evolution Packaging Application [3] [2] [1] Computational Investigation Multi-Physics Phase Field Modeling IMC Impingement Electromigration Microelasticity Segregation Void Formation [6] [4] [7] [8]

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)

Accelerated Development of Materials, The Future Is Here (!) Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University Connecting Alloying/Processing-Microstructure-Properties Attributes Phase Constitution Performance Inputs: Microstructure Strength Composition, Heat Treatment, Ductility Thermo-Mechanical Processing Analysis/Discovery 1150 True stress, MPa 1200 Austenite 1100 800 T, Kelvin 1050 Thermo/ Kinetic Mechanical Austenite+Ferrite 400 Models Response Models 1000 Austenite+Ferrite+Cementite As-cast After optimization 0 0.00 0.10 0.20 0.30 Simulations/Exp Experiments 950 0 0.2 0.4 0.6 0.8 True strain, mm/mm w(C), % eriments Simulations (?) Inverse Mapping Inverse Mapping Synthesis/Design

Accelerated Development of Materials, The Future Is Here (!) Raymundo Arróyave Department of Materials Science and Engineering, Texas A&M University Putting Everything Together: Synergies between Experiments + Simulations 24 True Uniform Strain, % 20 16 12 8 4 0 8 10 12 14 16 18 20 C/V a