New Materials Synthesis and Crystal GrowthNew Materials Synthesis and Crystal Growth

DOEDOE--BES Perspectives BES Perspectives

National Academies Materials Synthesis and Crystal Growth Committee Keck Center of the National Academies

March 3, 2007March 3, 2007

Harriet KungDirector, Materials Sciences and Engineering DivisionDirector, Materials Sciences and Engineering Division

Basic Energy SciencesBasic Energy SciencesDOE Office of ScienceDOE Office of Science

harriet.kung@science.doe.gov

BASIC ENERGY SCIENCESBASIC ENERGY SCIENCESServing the Present, Shaping the FutureServing the Present, Shaping the Future http://http://www.science.doe.gov/beswww.science.doe.gov/bes//

Raymond L. Orbach

The Department of Energy: A Large, Complex, Mission AgencyThe Department of Energy: A Large, Complex, Mission Agency

BES

FY 2008 Request$1.5 B

Overview of Relationships between BES Activities and the ACI & AOverview of Relationships between BES Activities and the ACI & AEIEI

§ 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

§ 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

Technology Maturation& DeploymentApplied ResearchGrand Challenges Discovery Research Use-Inspired Basic Research

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 ultrasmallor isolated or that display emergent phenomena of many kinds. BESAC & BES Basic Research Needs Workshops

BESAC Grand Challenges Panel DOE Technology Office/Industry Roadmaps

$311 M Materials Core Research

$254 M CSGB Core Research

$706 M Facilities Operations $160 M New Constructions$18 M Facilities Research

All funding levels based on FY2008 President’s Requests

c

National SynchrotronLight Source

BES Neutron and X-ray Scattering User FacilitiesCharacterizing Nanoscale Materials for Energy Applications

BES Neutron and XBES Neutron and X--ray Scattering User Facilitiesray Scattering User FacilitiesCharacterizingCharacterizing Nanoscale Materials for Energy ApplicationsNanoscale Materials for Energy Applications

Advanced Photon Source

Stanford SynchrotronRadiation Laboratory

Advanced Light Source

High-Flux

Spallation Neutron Source

Intense Pulsed Neutron Source

Manuel Lujan Jr. Neutron

DOE DOE NanoscaleNanoscale Science Research CentersScience Research Centers

Center for Nanophase Materials SciencesCenter for Nanophase Materials Sciences(Oak Ridge National Laboratory)(Oak Ridge National Laboratory)

Molecular FoundryMolecular Foundry(Lawrence Berkeley National Laboratory)(Lawrence Berkeley National Laboratory)

Center for Integrated Nanotechnologies (Center for Integrated Nanotechnologies (SandiaSandia & Los Alamos National Labs)& Los Alamos National Labs)

Center for Functional NanomaterialsCenter for Functional Nanomaterials(Brookhaven National Laboratory)(Brookhaven National Laboratory)

Center for Nanoscale MaterialsCenter for Nanoscale Materials(Argonne National Laboratory)(Argonne National Laboratory)

ε̂

kx (π/a)

hν = 55 eV

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Experimental Condensed Matter Physics

Experimental Experimental Condensed Matter PhysicsCondensed Matter Physics

Materials Chemistry & Biomolecular Materials

Materials Chemistry Materials Chemistry & & BiomolecularBiomolecular MaterialsMaterials

X-ray & Neutron Scattering

EPSCoR

Theoretical Condensed Matter Physics

Theoretical Theoretical Condensed Matter PhysicsCondensed Matter Physics

DOEDOE--BESBESMaterials Sciences & Engineering DivisionMaterials Sciences & Engineering Division

Materials & Engineering PhysicsMaterials & Engineering Physics

Structure & Composition of Materials

Structure & Composition Structure & Composition of Materialsof Materials

Mechanical Behavior& Radiation Effect

Mechanical BehaviorMechanical Behavior& Radiation Effect& Radiation Effect

Physical Behavior of Materials

Physical Behavior Physical Behavior of Materialsof Materials

Synthesis & Processing Science

Synthesis & Processing Synthesis & Processing ScienceScience

Engineering ResearchEngineering ResearchEngineering Research

Condensed Matter Physics, Scattering Sciences & Materials Chemistry

Condensed Matter Physics, Scattering Sciences & Materials Chemistry

u SURFACE STRUCTURE, REACTIVITY, MODIFICATION, CORROSION AND CATALYSIS

u DIELECTRIC, FERROELECTRIC AND PIEZOELECTRIC BEHAVIORu ELECTRONIC, ATOMIC AND IONIC TRANSPORT MECHANISMS IN CONDENSED

MATTERu STRENGTH, FATIGUE, CREEP, FRACTURE-TOUGHNESS OVER EXTREMES OF

ENVIRONMENTS (Example #1)u RADIATION DAMAGE AND EFFECTS u MAGNETISM AND MATERIALS BEHAVIORu SUPERCONDUCTIVITY (Example #2)u AMORPHOUS AND MOLECULAR SOLIDS u SEMICONDUCTORS & PHOTOVOLTAICS u INTERFACES, THIN FILMS u POLYMER SCIENCEu STRUCTUAL AND CHEMICAL CHARACTERIZATIONu NEUTRON, PHOTON AND ELECTRON SCATTERINGu THEORY, SIMULATION AND MODELINGu MATERIALS CHEMISTRY u NANOSCIENCE AND NANOENGINEERING u SYNTHESIS AND PROCESSING SCIENCE (Example #3)u CRYSTAL GROWTH (Example #3)

Examples of Topical Areas Supported by DMS&EExamples of Topical Areas Supported by DMS&E

Key Areas of Research in Materials Under Extreme EnvironmentsKey Areas of Research in Materials Under Extreme Environments

§ 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 affect 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 elasticity to atomistic modeling?

- How to predict, manage and control defect behavior across a broad range of length, 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 Linking nanonano with with mesomeso--scale characterizationscale characterization-- InIn--situ specialized techniques for probing dynamical evolution situ specialized techniques for probing dynamical evolution -- Improving temporal and spatial resolution to discriminate singleImproving temporal and spatial resolution to discriminate single versus ensemble versus ensemble

events at surfaces/interfacesevents at surfaces/interfaces-- How could local probe, such as xHow could local probe, such as x--ray microray micro--diffraction, provide key physical insights diffraction, provide key physical insights

on the origins of strength?on the origins of strength?

X-ray Microdiffraction: A Revolutionary New Window on Materials Behavior

Key Areas of Research in SuperconductivityKey Areas of Research in Superconductivity

§ Develop a comprehensive theory of superconductivity and superconductorsAn understanding of the pairing of electrons and their coalescence into a state of matter that conducts electricity without lossis the conceptual underpinning of superconducting technology and, also, fundamental to materials physics.

§ Understand and exploit competing electronic phasesThe 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.

§ Pursue directed search and discovery of new superconductorsThe 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 scaleThe 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 matterThe 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.

§ Develop the tools to probe electronic matter and vortex matter in real timeTools 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.Lorenz electron microscopy (top) and scanning

tunneling microscopy images of vortices.

100 nm

Crystal structure of the first high-Tc superconductor, La2-xSrxCuO4 (left), with a Tc of ~40 K, versus the record holder, Hg0.2Tl0.8Ca2Ba2Cu3O8, 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.

§ 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.

§ Many disciplines – materials science, physics, chemistry, biology – come together to assemble atomic constituents in different ratios andconfigurations to achieve structures with novel functionalities.

Materials Discovery, Design, and Synthesis Materials Discovery, Design, and Synthesis The Foundation for Innovation and Competitiveness The Foundation for Innovation and Competitiveness

CoO BaTiO3 Fe3O4

Single crystals of complex materials

Nanostructured thin films and particles by biomimetic synthesis

Sr2Cu(BO3)2 BaCuB2O5RTe3

Pb1-x Tlx Te BaPb1-x Bix O3 R-Mg-Cd

R: Rare earth elements

Key Areas of Research in Materials Design, Synthesis, and DiscovKey Areas of Research in Materials Design, Synthesis, and Discovery ery §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 non-equilibrium 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)

§Produce materials with precisely controlled defects for exploiting defect-controlled 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 incompatible 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?

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.

Growth of CdTe Nano-Tetrapods

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:

Ø Electric StorageØ Materials under Extreme EnvironmentsØ 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

Ø Facilities that provide the fundamental probes of matter – photons, neutrons, and electrons – for materials characterization. Also, instrumentation and sample environments at these facilities.

Ø Nanoscale Science Research Centers – facilities for fabrication, characterization, and TMS. Ø Facilities and tools for ultrafast science – the Linac Coherent Light Source; table-top ultrafast laser

Our Investment StrategiesOur Investment Strategies

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:

§ The largest reserves petroleum, reside in politically unstable regions of the world.§ The production and release of CO2 pose

the risk of climate change/global warming0

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Current World Energy Demand: ~13 TW, could double by 2050 & triple by 2100

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Future Energy Security Future Energy Security -- The Terawatt ChallengeThe Terawatt Challenge

Carbon Energy Sources

Coal

Petroleum

Natural Gas

Oil shale, tar sands, hydrates,…

Research for a Secure Energy FutureSupply, Distribution, Consumption, and Carbon Management

No-net-carbon Energy Sources

Nuclear Fission

Nuclear Fusion

Hydropower

Renewables

Biomass

Geothermal

Wind

Solar

Ocean

Carbon Management

CO2Sequestration

Carbon Recycle

Geologic

Terrestrial

Oceanic

Global Climate Change Science

Energy Consumption

Transportation

Buildings

Industry

Distribution/Storage

Electric Grid

Electric Storage

Energy Conservation, Energy Efficiency, and Environmental Stewardship

Decision Science and Complex Systems Science

Hydrogen

A Comprehensive DecadesA Comprehensive Decades--toto--Century Energy Security Plan Century Energy Security Plan

Alternate Fuels

BASIC ENERGY SCIENCESBASIC ENERGY SCIENCESServing the Present, Shaping the FutureServing the Present, Shaping the Future

Combustion Alternate Fuels (Oct 30 - Nov. 1 2006)

Electric Energy Storage (April 2-4, 2007)

Geosciences (Feb. 21-23, 2007)

Materials under Extreme Environments June 2007

Catalysis (August 2007)

§ 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

Grand Challenge Research Areas Emerged from the WorkshopsGrand Challenge Research Areas Emerged from the Workshops

Wood

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Rural Electrification Act, 1935

Four-stroke combustion engine, 1870s

Jet engine,1930s-40s

Incandescent lamp, 1870s

Watt Steam Engine, 1782

Centuries of Fossil Fuel Usage in North America Centuries of Fossil Fuel Usage in North America 85% of U.S. energy is from fossil fuels; 69% of petroleum is imp85% of U.S. energy is from fossil fuels; 69% of petroleum is imported; nearly 60% of all primary energy is wasteorted; nearly 60% of all primary energy is waste

Intercontinental Rail System Eisenhower Highway System, 1956

Our Energy Future Depends on Atomic, Molecular, and Our Energy Future Depends on Atomic, Molecular, and NanoscaleNanoscale Level Level Control of Matter and ProcessesControl of Matter and Processes

Materials Science & Engineering - Leading Scientific Innovations to Economic Competitiveness and Energy Security

Solid-state lighting and applications of quantum confinement

Bio-inspired nanoscale assemblies –self-repairing and defect-tolerant systems

Mn

Mn MnMn

O

OO

O

OOMn

Mn

MnMnO

OO

O

2H2O 4H+ + 4e-

photosystem II

Reliable, high-capacity electric grid: High Tc

superconductors

Ru

Pt

Atomic scale control of catalytic reactions for energy technologies Solar paint –based PV cells

Nanocomposites for extreme environments

Layer Thickness (nm)

Helium bubbles

5 nm

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2.5 nm Cu-Nbmultilayer

10 µ m grain Cu metel

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 DiscussionsInitial Results from the BESAC Grand Challenge DiscussionsThe 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 20th 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

Strategic Planning for Basic Research for DiscoveryStrategic Planning for Basic Research for Discovery

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.

MSAC ChargeMSAC Charge