Materials by Design; Materials for Harsh Environments John

Materials by Design; Materials for Harsh Environments John

Materials by Design; Materials for Harsh Environments John Sarrao 7/19/17 1 Operated by Los Alamos National Security, LLC for the U.S. Department of Energy's NNSA The tree provides a context with which to address your charge Description of the technology Application of the technology for fusion energy, e.g. in a fusion power plant (my read of your planning; NNSA mission need as a proxy) Expected performance of the technology what is the critical variable (or variables) that determines or controls the output of the technology? Design variables what are the parameters that can be controlled in order to optimize the performance of the technology? Risks and uncertainties with the technology development and performance Current maturity of the technology, using e.g. Technical Readiness Levels

Required development for the technology Other considerations and broader impact UNCLASSIFIED July 19, 2017| 2 NNSAs need to predict and control the microstructure of materials is also a science frontier From Quanta to Challenges at the the Continuum: Frontiers of Matter Opportunities and Energy: for Mesoscale Transformative Science Opportunities for Discovery Science In particular, we believe that filling the gap in our ability to predict and control from materials and devices to manufacturing processes is especially urgent.

that motivates new capabilities and will demand co-design for success UNCLASSIFIED July 19, 2017| 3 3 Bottom up meets top down at the mesoscale The Stockpile demands process-aware performance. Aging Manufacturing Material replacement Safety and surety integral testing microstructure-aware CINT has defined nanoscience integration. Pulsed laser deposition yields epitaxial metallic nanopillars integrated in oxide matrices Tunable densities on selected

substrates yields controllable anisotropic optical properties mesoscale nanoscale UNCLASSIFIED July 19, 2017| 4 Exascale Computing & MaRIE-like facilities will accelerate progress IF we emphasize co-design ( ( An opportunity for FES is to exploit these capabilities and motivate new ones UNCLASSIFIED July 19, 2017| 5

Imagine 6 The 2007 Grand Challenges are still compelling AND the landscape has changed as a result of our progress How Do We Control Material Processes at the Level of Electrons? How do we design and perfect atom- and energyefficient synthesis of revolutionary new forms of matter with tailored properties? How do remarkable properties of matter emerge from complex correlations of the atomic or electronic constituents and how can we control these properties? How can we master energy and information on the nanoscale to create new technologies with capabilities rivaling those of living things? How do we characterize and control matter away especially very far away - from equilibrium? 7 New Transformative Opportunities have emerged that have their foundations in the Grand Challenges The most exciting phrase to hear in science, the one that heralds new discoveries,

is not Eureka! but That's funny... Isaac Asimov Mastering Hierarchical Architectures and Beyond-Equilibrium Matter Beyond Ideal Materials and Systems: Understanding the Critical Roles of Heterogeneity, Interfaces and Disorder Harnessing Coherence in Light and Matter Crosscutting Opportunities Revolutionary Advances in Models, Mathematics, Algorithms, Data, and Computing Exploiting Transformative Advances in Imaging Capabilities Across Multiple Scales 8 Challenges at the Frontiers of Matter and Energy: Transformative Opportunities for Discovery Science Instrumentation & Tools Mastering Hierarchical Architectures Imaging Matter

across Scales Efficient Synthesis for Tailored Properties Correlated Systems Systems Away from Equilibrium Human Capital Synthesis Beyond Ideal Materials and Harnessing Systems Coherence in Light and Matter Data, Algorithms and Computing Energy and Information on the Nanoscale Control at the

Level of Electrons 9 Meso: Beyond atomic, molecular, and nano quantum isolated classical meso interacting collective Signatures Diminished atomic granularity & simple energy quantization complex perfect imperfect

Collective behavior & interacting homogeneous degrees of freedom heterogeneous 10 Two Hallmarks of Mesoscale Phenomena are central to the FES challenge Defects, fluctuations, statistical variation small molecules perfect structure nanoparticles: single grain, single domain large assemblies imperfect structure basis for genetic mutation and evolution In mesoscale and larger crystals defects profoundly affect

electrical conductivity mechanical response heat transport enhance performance steel Heterogeneity in structure and dynamics degrade performance infrastructure meso and larger particles heterogeneous grain, domain and chemical structures composite parts that cooperate degrees of freedom interact across interface 11 Opportunities for Mesoscale Tools and Instruments Synthesis / Assembly - Directed synthesis of

complex inorganic materials - Multi-step, multicomponent assembly processes - Computational synthesis / assembly Characterization - - - In situ, real time dynamic measurements: 4D materials science Multi-modal experiments, e.g. structure + excitation + energy transfer Theory / Simulation Far from equilibrium behavior Heterogeneous/disordered

systems Dynamic functionality of composite systems Multi-scale energy, time and space Cross-cutting Challenges Co-design/integration of Synthesis Characterization Theory/Simulation Directed Multi-step, multi-component assembly processes that scale Multi-modal simultaneous and sequential measurements spanning energy, length & time scales Predictive theories and simulation of dynamic functionality 12 Mastering Hierarchical Architectures and Beyond-Equilibrium Matter The transformative opportunity is to realize targeted functionality in materials by controlling the synthesis and assembly of hierarchical architectures and beyondequilibrium matter, thereby increasing dramatically the exploration space for enhanced function.

To realize this opportunity, several major advances are required: 1) predictive models, including the incorporation of metastability, to guide the creation of beyond equilibrium matter 2) Mastering synthesis and assembly of hierarchical structures for multi-dimensional hybrid matter 3) in situ characterization of spatial and temporal evolution during their synthesis and assembly 13 Beyond Ideal Materials and Systems: Understanding the Critical Roles of Heterogeneity, Interfaces and Disorder Developing a fundamental understanding of the roles of heterogeneities, interfacial processes, and disorder in materials behavior represents a transformative opportunity to move from ideal systems to the complexity of real systems under realistic conditions. Science of scale Slow and statistically rare events

epidemiological studies of heterogeneous populations Science of degradation and lifetime prediction 14 Harnessing Coherence in Light and Matter The transformative opportunity is the potential ability to realize full control of large-scale quantum-coherent systems the potential to revolutionize diverse fields through the control of the outcome of chemical reactions or the instantaneous state of a material. new realtime quantum microscopes that can visualize and control quantum matter Long-lived temporally coherent states of quantum wavefunction Ability to suppress decoherence effects of the environment Role of symmetry protected states in coherent matter 15 Revolutionary Advances in Models, Mathematics, Algorithms,

Data, and Computing The convergence of theoretical, mathematical, computational, and experimental capabilities are poised to greatly accelerate our ability to find, predict, and control new materials, understand complex matter across a range of scales, and steer experiments towards illuminating deep scientific insights. 16 Exploiting Transformative Advances in Imaging Capabilities Across Multiple Scales Making and exploiting advances in imaging capabilities emerge as national priorities because of their transformative impacts on materials discovery. accelerating the introduction of new materials, the understanding of combustion and other chemical processes, and progress in materials synthesis; and solving longstanding challenges in the relationship between the structure of inhomogeneous matter and its behavior. Attosecond measurements

High resolution, chemically resolved multiscale mapping 4D characterization Advanced, spatially & temporally resolved spectroscopy 17 Materials behavior limits the performance of advanced energy systems needed for energy independence Life extension, safety of existing reactor fleet Improved affordabilityt for new reactors Sustainable fuel cycles Fusion Reactor first wall materials FES Strategic Goal: Support the development of the scientific understanding required to design and deploy the materials needed to support a burning plasma environment UNCLASSIFIED July 19, 2017| 18 An outsiders take on FES Materials Needs Materials science as it relates to plasma and fusion sciences will provide the scientific foundations for greatly improved plasma confinement and heat exhaust. (FES Ten-Year Perspective)

A high-priority objective during this decade is to combine research on materials effects on plasma confinement (e.g., edge pedestal formation, and transport in the open field lines), high heat flux effects on materials, and neutron irradiation effects. The overall motivation is to gain entry into a new class of fusion materials science wherein the combined effects of fusion-relevant heat, particle, and neutron fluxes can be studied for the first time anywhere. o FES will explore development of a new research platform that can study how material samples are impacted by neutron irradiation with high rates of atomic displacements and an energy spectrum similar to that of a fusion energy system Understand the science of evolving materials at reactor-relevant plasma conditions and how novel materials and manufacturing methods enable improved plasma performance (Maingi-Zinkle workshop) Plasma-material interaction (PMI) and high heat flux (HHF) research for plasma-facing components during long pulse operation; (FESAC Strat Plan) Materials science research to understand and mitigate property degradation phenomena associated with intense D-T fusion neutron-irradiation and to design new highperformance materials to enable practical fusion energy; (FESAC Strat Plan) UNCLASSIFIED July 19, 2017| 19 LANLs materials strategy emphasizes performance prediction and controlled functionality in key areas of

leadership Goals Themes Areas of Leadership Cross Cuts Performance Prediction and Controlled Functionality Extreme Environments Defects & Interfaces Materials Dynamics Energetic

Materials Integrated Nanomaterials Making UNCLASSIFIED Complex Functional Materials Measuring Emergent Phenomena Actinides & Correlated Electron Materials Materials

in Harsh Env. Mfg. Science Modeling July 19, 2017| 20 Materials research is on the brink of a new era from observation of performance to control of properties The confluence of unprecedented experimental capabilities (e.g. 4th generation light sources, controlled synthesis and characterization, ) and simulation advances are providing remarkable insights at length and time scales previously inaccessible New capabilities will be needed to realize this vision: In situ, dynamic measurements simultaneous scattering & imaging of well-controlled and characterized materials advanced synthesis and characterization in extreme environments dynamic loading, irradiation coupled with predictive modeling and simulation

materials design & discovery MaRIE will provide a transformational facility for NNSA: simultaneous, multi-probe measurements of in situ transient phenomena in relevant dynamic extremes to understand the behavior of interfaces, defects, and microstructure UNCLASSIFIED July 19, 2017| 21 Petascale simulations are revealing key mechanisms at the nano-/molecular scale Competing dislocations, twinning and/or phases determine dynamic response of materials Accurate description of catalytic processes requires modeling intricate reaction networks using realistic models Direct non-equilibrium molecular dynamics simulation can match time and length scales of APS & LCLS experiments

Ab initio molecular dynamics simulations for accurate free energy estimate of thermal and electro processes in complex environments Petascale computation enabled first simulations at scale of relevant unit processes controlling materials UNCLASSIFIEDstructure and function July 19, 2017| 22 Exascale will provide needed resolution and fidelity for realistic mesoscale systems & coupled interactions Discovery and exploitation of collective, multi-scale phenomena that emerge from complex assemblies of molecular and nanoscale building blocks Ensembles of high-throughput microstructures by design with in situ, ab initio force constants Accurate description of transport and reactivity in catalytic processes with interfaces by design

Exascale computation will enable understanding, design and predictive synthesis of materials at the mesoscale, with bounded uncertainty UNCLASSIFIED July 19, 2017| 23 MaRIE with LANLs integrated co-design approach will couple multiscale theory and multi-probe experiment on next-generation computing architectures for future integrated codes Variable-resolution models are synergistic with multi-probe, in-situ, transient measurements Mesoscale materials phenomena need extreme-scale computing UNCLASSIFIED July 19, 2017| 24 MaRIE will provide critical data to inform and validate advanced modeling and simulation to accelerate qualification of advanced manufacturing move from process- to product-based Additively Manufactured 316L

Stainless Steel Laser Prototype Gas Bottle X-ray 50-100 microns Process Modeling Damage under shock loading unable to coalesce leading to a tougher, more shock resistant material pRad beam Microstructure Modeling Properties

Modeling Performance Modeling MaRIE and Exascale will enable rapid and confident deployment of new concepts and components through more cost-effective and more rigorous science-based approaches. UNCLASSIFIED July 19, 2017| 25 Summary Mesoscale science is a scientific frontier, where quantum meets that continuum, that will only yield to integrated, multi-disciplinary efforts. For Los Alamos (and FES?), this is not only a good idea but also a mission imperative. Computing at the exascale will enable progress, if we emphasize co-design.

Experiment-Simulation Integration Data Science, Machine Learning, Scientific Computing UNCLASSIFIED July 19, 2017| 26

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