New Materials Synthesis and Crystal Growth

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New Materials Synthesis and Crystal Growth DOE-BES Perspectives National Academies Materials Synthesis and Crystal Growth Committee Keck Center of the National Academies March 3, 2007 Harriet Kung

1 New Materials Synthesis and Crystal Growth DOE-BES Perspectives National Academies Materials Synthesis and Crystal Growth Committee Keck Center of the National Academies March 3, 2007 Harriet Kung Director, Materials Sciences and Engineering Division Basic Energy Sciences DOE Office of Science BASIC ENERGY SCIENCES Serving the Present, Shaping the Future

2 The Department of Energy: A Large, Complex, Mission Agency Raymond L. Orbach BES FY 2008 Request $1.5 B

Overview of Relationships between BES Activities and the ACI & AEIA Grand Challenges Discovery Research Use-Inspired Basic Research Applied Research Technology Maturation & Deployment Basic research

Particularly challenging are the failures to understand systems that are ultrasmall or isolated or that display emergent phenomena of many kinds.

3 Overview of Relationships between BES Activities and the ACI & AEIA Grand Challenges Discovery Research Use-Inspired Basic Research Applied Research Technology Maturation & Deployment Basic research to address fundamental limitations of current theories and descriptions of matter in the energy range important to everyday life typically energies up to those required to break chemical bonds. Particularly challenging are the failures to understand systems that are ultrasmall or isolated or that display emergent phenomena of many kinds. Basic research for fundamental new understanding on materials or systems that may revolutionize or transform today s energy technologies Development of new tools, techniques, and facilities, including those for advanced modeling and computation Basic research for fundamental new understanding, usually with the goal of addressing showstoppers on real-world applications in the energy technologies BESAC & BES Basic Research Needs Workshops Research with the goal of meeting technical milestones, with emphasis on the development, performance, cost reduction, and durability of materials and components or on efficient processes Proof of technology concepts Scale-up research At-scale demonstration Cost reduction Prototyping Manufacturing R&D Deployment support BESAC Grand Challenges Panel DOE Technology Office/Industry Roadmaps

4 $311 M Materials Core Research $706 M Facilities Operations $160 M New Constructions $18 M Facilities Research $254 M CSGB Core Research All funding levels based on FY2008 President s Requests

5 dvanced Light Source BES Neutron and X-ray X Scattering User Facilities Characterizing Nanoscale Materials for Energy Applications Advanced Photon Source Intense Pulsed Neutron Source National Synchrotro Light Sourc c Stanford Synchrotron Radiation Laboratory Spallation Neutron Source Manuel Lujan Jr. Neutron High-Flux

6 DOE Nanoscale Science Research Centers Center for Functional Nanomaterials (Brookhaven National Laboratory) Center for Nanoscale Materials (Argonne National Laboratory) Molecular Foundry (Lawrence Berkeley National Laboratory) Center for Nanophase Materials Sciences (Oak Ridge National Laboratory) Center for Integrated Nanotechnologies (Sandia & Los Alamos National Labs)

DOE-BES Materials Sciences & Engineering Division

Physics, Scattering Sciences & Materials Chemistry

Condensed Matter Physics Mechanical Behavior &

Physical Behavior of of Materials X-ray & Neutron

X 2 1 0 k y (p/a) -1 Synthesis & Processing Science

7 DOE-BES Materials Sciences & Engineering Division Materials & Engineering Physics Condensed Matter Physics, Scattering Sciences & Materials Chemistry Structure & Composition of of Materials Experimental Condensed Matter Physics Mechanical Behavior & Radiation Effect Theoretical Condensed Matter Physics Physical Behavior of of Materials X-ray & Neutron Scattering -2 k x (p/a) hn = 55 ev 3 εˆ M G X k y (p/a) -1 Synthesis & Processing Science Materials Chemistry & Biomolecular Materials Engineering Research EPSCoR

8 Examples of Topical Areas Supported by DMS&E SURFACE STRUCTURE, REACTIVITY, MODIFICATION, CORROSION AND CATALYSIS DIELECTRIC, FERROELECTRIC AND PIEZOELECTRIC BEHAVIOR ELECTRONIC, ATOMIC AND IONIC TRANSPORT MECHANISMS IN CONDENSED MATTER STRENGTH, FATIGUE, CREEP, FRACTURE-TOUGHNESS OVER EXTREMES OF ENVIRONMENTS (Example #1) RADIATION DAMAGE AND EFFECTS MAGNETISM AND MATERIALS BEHAVIOR SUPERCONDUCTIVITY (Example #2) AMORPHOUS AND MOLECULAR SOLIDS SEMICONDUCTORS & PHOTOVOLTAICS INTERFACES, THIN FILMS POLYMER SCIENCE STRUCTUAL AND CHEMICAL CHARACTERIZATION NEUTRON, PHOTON AND ELECTRON SCATTERING THEORY, SIMULATION AND MODELING MATERIALS CHEMISTRY NANOSCIENCE AND NANOENGINEERING SYNTHESIS AND PROCESSING SCIENCE (Example #3) CRYSTAL GROWTH (Example #3)

$Key Areas of Research in Materials Under Extreme Environments X-ray Microdiffraction: A Revolutionary New Window on Materials Behavior Origins of Strength: Defects-Material Interaction - What are the$

9 Key Areas of Research in Materials Under Extreme Environments X-ray Microdiffraction: A Revolutionary New Window on Materials Behavior Origins of Strength: Defects-Material Interaction - What are the phenomena that control the fundamental flow and fracture properties of structural materials under extreme conditions in temperature, chemical environment, and radiation fluence? - How do mass transport, chemistry, and structural evolution at interfaces affect the mechanical strength of materials? - What are factors that control the microstructural evolution and phase stability of materials under non-equilibrium conditions? How do these structural changes affec their strength and fracture behavior? Nanomechanics - New deformation and fracture mechanisms at the nanometer range - New energy dissipation mechanisms across interfaces between soft and hard materials - Mechanics-mediated self-assembly and templated-growth to form hierarchical structures - How to fully exploit the energy transduction pathways in nanomachines? Theory and Multiscale Modeling - How to predict the properties of ensembles of weakly-coupled complex systems? - How do we predict dynamics and kinetics of mechanical response of condensed phases and their composites across multiple length scale: from continuum elasticit to atomistic modeling? - How to predict, manage and control defect behavior across a broad range of lengt time, and temperature? How to incorporate materials specificity and chemical sensitivity in general mechanics theory and modeling? Develop New Science-based Tools and Techniques for Characterization - Linking nano with meso-scale scale characterization - In-situ specialized techniques for probing dynamical evolution - Improving temporal and spatial resolution to discriminate single versus ensemble events at surfaces/interfaces - How could local probe, such as x-ray micro-diffraction, provide key physical insigh on the origins of strength?

Key Areas of Research in Superconductivity Develop a comprehensive theory of superconductivity and superconductors An understanding of the pairing of electrons and their coalescence into a state of

Understand and exploit competing electronic phases The superconductivity phase is just one of several competing electronic phases (e.g., magnetically ordered or electrically insulating phases) that can be used as new knobs to tune the performance of superconductors.

Crystal structure of the first high-tc superconductor, La 2-x Sr x CuO 4 (left), with a Tc of ~40 K, versus the record holder, Hg 0.2 Tl 0.8 Ca 2 Ba 2 Cu 3 O 8, with a Tc of ~140 K (right).

10 Key Areas of Research in Superconductivity Develop a comprehensive theory of superconductivity and superconductors An understanding of the pairing of electrons and their coalescence into a state of matter that conducts electricity without loss is the conceptual underpinning of superconducting technology and, also, fundamental to materials physics. Understand and exploit competing electronic phases The superconductivity phase is just one of several competing electronic phases (e.g., magnetically ordered or electrically insulating phases) that can be used as new knobs to tune the performance of superconductors. However, the underlying principles that govern the interplay between these competing phases are unknown. Crystal structure of the first high-tc superconductor, La 2-x Sr x CuO 4 (left), with a Tc of ~40 K, versus the record holder, Hg 0.2 Tl 0.8 Ca 2 Ba 2 Cu 3 O 8, with a Tc of ~140 K (right). Because the Cu-O planes are the same in both materials, the huge 100 K difference must result from the optimization of energy scales in the Hg-based compound. Pursue directed search and discovery of new superconductors The discovery of new compounds has driven the field from its beginning 100 years ago, with landmark discoveries enabling new science and new technologies. Control structure and properties of superconductors at the atomic scale The growth of highly perfect crystals of many representative com pounds in bulk and film form is vital to the understanding of superconductivity in existing complex, strongly correlated materials. Understanding and attaining the performance limits of these materials will require exquisite control through advanced synthesis in order to make them either very pure or controllably defective on many length scales, down to the atomic. Advance the science of vortex matter The aspect of a superconductor that is most relevant for technological applications its capability to carry loss-free currents is determined entirely by the behavior of superconducting vortices. Recent advances in nanotechnology and in computational as well as experimental techniques provide new opportunities to design and evaluate novel vortex phases and conductor structures that extend the limits of vortex pinning and current-carrying capability to higher temperatures and magnetic fields. Maximize current-carrying ability of superconductors Current superconductor technologies are based on complex material architectures. Understanding and controlling the growth mechanisms to produce single-crystal-quality film over kilometers of practical conductors challenge our scientific understanding and push our ability to synthesize materials in practical form. 100 nm Lorenz electron microscopy (top) and scanning tunneling microscopy images of vortices. Develop the tools to probe electronic matter and vortex matter in real time Tools are required with higher energy, spatial, and temporal resolution to determine the electronic and magnetic characteristics of the superconducting state. In-situ ultrafast probes to monitor the breaking of Cooper pairs epitomizes the challenge.

$Competitiveness Many recent Nobel prizes [quantum hall effect and fractional$ quantum hall effect (Physics 1985, 1998), buckyballs (Chemistry 1996), and

quantum hall effect (Physics 1985, 1998), buckyballs (Chemistry 1996), and

Material discoveries also enabled generations of technology breakthroughs

Further advances in these technologies are limited by the performance of

RTe 3 Single crystals of complex materials Sr 2 Cu(BO 3 ) 2 BaCuB 2 O 5 Pb 1-x

films and particles by biomimetic synthesis CoO BaTiO 3 Fe 3 O 4 Many

11 Materials Discovery, Design, and Synthesis The Foundation for Innovation and Competitiveness Many recent Nobel prizes [quantum hall effect and fractional quantum hall effect (Physics 1985, 1998), buckyballs (Chemistry 1996), and conducting polymers (Chemistry 2000)] were made possible by new materials. Material discoveries also enabled generations of technology breakthroughs integrated circuits, lasers, optoelectronic communications, solid-state lighting. Further advances in these technologies are limited by the performance of materials. RTe 3 Single crystals of complex materials Sr 2 Cu(BO 3 ) 2 BaCuB 2 O 5 Pb 1-x Tl x Te BaPb 1-x Bi x O 3 R-Mg-Cd R: Rare earth elements Nanostructured thin films and particles by biomimetic synthesis CoO BaTiO 3 Fe 3 O 4 Many disciplines materials science, physics, chemistry, biology come together to assemble atomic constituents in different ratios and configurations to achieve structures with novel functionalities.

Key Areas of Research in Materials Design, Synthesis, and Discovery Growth of CdTe Nano-Tetrapods Develop scientific strategies to precisely fabricate and engineer macroscopic materials with

modeling of parameters associated with nucleation and growth processes Establish a fundamental understanding of thermodynamic, kinetic and dynamical aspects of self-assembly to produce both

12 Key Areas of Research in Materials Design, Synthesis, and Discovery Growth of CdTe Nano-Tetrapods Develop scientific strategies to precisely fabricate and engineer macroscopic materials with nanometer scale precision atom-by-atom synthesis of materials Organization principles regulating the assembly of atoms, molecules and clusters to form functional macroscopic structures Predictive modeling of parameters associated with nucleation and growth processes Establish a fundamental understanding of thermodynamic, kinetic and dynamical aspects of self-assembly to produce both equilibrium and nonequilibrium material structures Understand and emulate the self-, directed-, hierarchical-, and dynamic assembly processes that are so pervasive in Nature? Design and synthesize self-repairing materials Exploiting interplay between multiple properties develops into new and unique functions (emergent behavior) Growth rates of two crystalline phases of CdTe are balanced to grow tetrapods. The zinc blend phase nucleates initially, but the faster growing wurtzite phase continues the growth, resulting in a tetrapod shape. Produce materials with precisely controlled defects for exploiting defectcontrolled material properties Tailoring the number and distribution of defects Understanding fundamental principles and forces responsible for defect formation and concentration Design of defect-tolerant and self-healing (of defects) materials Develop multi-component, multi-functional materials that can lead to properties and phenomena that are not achievable in individual components alone (e.g., inorganic, organic, polymeric, biological) New combinations of components that have traditionally been considered incompatibl with one another (e.g., biological and inorganic)? New properties and functions in such materials Develop entirely new classes of materials and innovative material architectures that can revolutionize energy conversion, storage and transfer Can we synthesize novel material architectures in which the dynamics of energy and electron flow can be manipulated in a controlled fashion?

Research Needs for Solar Energy Utilization Basic Research Needs for Superconductivity Basic Research Needs for Solid State Lighting Basic Research Needs for Advanced Nuclear

Fundamental science challenges that underpin the mission The ultrasmall: nanoscale length scale where materials properties/functionality develops The ultrafast: femtosecond and

simulation: illuminating, predicting, guiding new discoveries III.

13 Our Investment Strategies I. Mission challenges Basic Research Needs for a Secure Energy Future (BESAC) Nanoscience Research for Energy Needs (NSTC) Basic Research Needs for the Hydrogen Economy Basic Research Needs for Solar Energy Utilization Basic Research Needs for Superconductivity Basic Research Needs for Solid State Lighting Basic Research Needs for Advanced Nuclear Energy Systems Other topics for future workshops include: Electric Storage Materials under Extreme Environments Catalysis II. Fundamental science challenges that underpin the mission The ultrasmall: nanoscale length scale where materials properties/functionality develops The ultrafast: femtosecond and shorter the time scale where reaction happens Complexity: systems that exhibit emergent properties not anticipated from an understanding of the components Theory, modeling, and simulation: illuminating, predicting, guiding new discoveries III. Enabling tools Major scientific user facilities & other special instruments Scientific user facilities for the Nation Facilities that provide the fundamental probes of matter photons, neutrons, and electrons for materials characterization. Also, instrumentation and sample environments at these facilities. Nanoscale Science Research Centers facilities for fabrication, characterization, and TMS. Facilities and tools for ultrafast science the Linac Coherent Light Source; table-top ultrafast laser

Future Energy Security - The Terawatt Challenge oil 40 30 World Fuel Mix gas Fossil fuels provide about 85% of the world s energy.

14 Future Energy Security - The Terawatt Challenge oil World Fuel Mix gas Fossil fuels provide about 85% of the world s energy. Although fossil reserves may last for another 100 years, we must seek alternative energy sources because: 2001 coal 20 nucl renew 10 0 ~85% fossil TW total industrial 5.00 developin g U See/fsu CO 2 -- Global Mean Temp Year AD Current World Energy Demand: ~13 TW, could double by 2050 & triple by 2100 Temperature ( C) World Energy Demand The largest reserves petroleum, reside in politically unstable regions of the world. The production and release of CO 2 pose the risk of climate change/global warming Atmospheric CO 2 (ppmv) 50

15 A Comprehensive Decades-to to-century Energy Security Plan Research for a Secure Energy Future Supply, Distribution, Consumption, and Carbon Management Decision Science and Complex Systems Science Carbon Energy Sources Carbon Management No-net-carbon Energy Sources Distribution/ Storage Energy Consumption Energy Conservation, Energy Efficiency, and Environmental Stewardship Coal CO 2 Sequestration Nuclear Fission Electric Grid Transportation Petroleum Geologic Terrestrial Nuclear Fusion Electric Storage Buildings Natural Gas Oceanic Renewables Hydrogen Industry Carbon Recycle Oil shale, tar sands, hydrates, Electric Energy Storage (April 2-4, Global 2007) Climate Change Science Combustion Alternate Fuels (Oct 30 - Nov ) Materials under Extreme Environments June 2007 Geosciences (Feb , 2007) Catalysis (August 2007) Hydropower Biomass Geothermal Wind Solar Ocean Alternate Fuels BASIC ENERGY SCIENCES Serving the Present, Shaping the Future

16 Grand Challenge Research Areas Emerged from the Workshops New materials discovery, design, development, and fabrication, especially materials that perform well under extreme conditions Science at the nanoscale, especially low-dimensional systems that promise materials with new and novel properties Methods to control photon, electron, ion, and phonon transport in materials for next-generation energy technologies Structure-function relationships in both living and non-living systems Designer catalysts Interfacial science and designer membranes Bio-materials and bio-interfaces, especially at the nanoscale where soft matter and hard matter can be joined New tools for: Spatial characterization, especially at the atomic and nanoscales and especially for in-situ studies Temporal characterization for studying the time evolution of processes Theory and computation

17 Centuries of Fossil Fuel Usage in North America 5% of U.S. energy is from fossil fuels; 69% of petroleum is imported; nearly 60% of all primary energy is wast 40 U.S. Energy Consumption by U.S. Source Energy Consumption by Source Petroleum Quadrillion Btu Incandescent lamp, 1870s Four-stroke combustion engine, 1870s Jet engine,1930s-40s Hydroelectric Power Coal Natural Gas Nuclear Electric Power 0 Watt Steam Engine, 1782 Wood Rural Electrification Act, 1935 Intercontinental Rail System Eisenhower Highway System, 1956

4H+ + 4e- O Mn Mn O Mn O O Mn Mn O OO Mn

18 Our Energy Future Depends on Atomic, Molecular, and Nanoscale Level Control of Matter and Processes 2.5 nm Cu-Nb multilayer No Helium bubbles 5 nm 10 µ m grain Cu metel Helium bubbles Reliable, high-capacity electric grid: High Tc superconductors Layer Thickness (nm) Solid-state lighting and applications of quantum confinement Nanocomposites for extreme environments Pt Ru Atomic scale control of catalytic reactions for energy technologies 2H2O 4H+ + 4e- O Mn Mn O Mn O O Mn Mn O OO Mn Mn O O Mn O photosys tem II Bio-inspired nanoscale assemblies self-repairing and defect-tolerant systems Solar paint based PV cells Materials Science & Engineering - Leading Scientific Innovations to Economic Competitiveness and Energy Security

19 Strategic Planning for Basic Research for Discovery Our 20th century theoretical frameworks for condensed matter and materials physics, chemistry, and biology fail as we move to: ultrasmall or isolated systems at one extreme and complex or interacting systems at the other extreme. BES has asked BESAC to identify research challenges that would appear in this hypothetical column 0 of the 4-column chart What seminal questions, if answered, will unlock the mysteries of materials, their chemical and physical properties and transformations, and their extraordinary atomic assemblages? Initial Results from the BESAC Grand Challenge Discussions The BESAC Grand Challenges subcommittee posed five questions: How do electrons move in atoms, molecules and materials? Creating a new language for electron dynamics to replace the 20 th century assumption that electrons move independently from atoms Can we control the essential architecture of nature? Designing the placement of atoms in materials for exceptional outcomes How do particles cluster? Understanding primary patterns, emergence, and strong correlations How do we learn about small things? Interrogating the nanoscale, and communicating with it How does matter behave beyond equilibrium? Formulating the basis for non-equilibrium behavior, which dominates the world around us

20 MSAC Charge 1. Define the research area of new materials and crystal growth, framing the activities and intellectual impact in the broader context of the condensed-matter and materials sciences. 2. Assess the health of the collective U.S. Research activities in new materials and crystal growth. 3. Articulate the relationship between the synthesis of bulk and thin-film materials and measurement-based research; identify appropriate trends. 4. Identify future opportunities for new materials and crystal growth research and discuss the potential impacts on other sciences an society in general. 5. Recommend strategies to address these opportunities, including discussion of the following issues: (a) existing efforts to improve accessibility to and distribution of samples; (b) technology transfer from basic research to commercial processes; (c) essential elements of nationally-coordinated materials synthesis capabilities; and (d) comparisons to levels of effort in other countries.

Outlook. U.S. Army Research Office. 18 May 2017

Outlook. U.S. Army Research Office. 18 May 2017 UNCLASSIFIED Outlook U.S. Army Research Office 18 May 2017 Dr. David M. Stepp Director, Engineering Sciences Division Chief, Materials Science U.S. Army Research Office david.m.stepp.civ@mail.mil 919-549-4329