1

presentation to

Basic Energy Sciences Advisory Committee

Gaithersburg, MarylandFebruary 27, 2001

Center forCenter forNanophase Materials SciencesNanophase Materials Sciences

J. B. RobertoAssociate Laboratory DirectorOak Ridge National Laboratory

A Proposed Nanoscale Science Research Center atA Proposed Nanoscale Science Research Center atOak Ridge National LaboratoryOak Ridge National Laboratory

2BESAC Feb 27, 2001

Center for Nanophase Materials Sciences

Outline

Purpose and Philosophy

Nanoscience andNeutron Scattering

Scientific Thrusts Soft materials Complex nanophase

materials systems Science-driven synthesis and simulation

Operational Aspects

3BESAC Feb 27, 2001

Center for Nanophase Materials SciencesPurpose

Advance nanoscale materials research through the integration of the unique neutron scattering capabilities of the SNS and the upgraded HFIR with nanomaterials synthesis and theory/modeling/simulation

Provide the research infrastructure to ensure full utilization of SNS and the upgraded HFIR for nanoscale materials research

Advance fundamental understanding of soft materials, complex nanophase materials, and collective phenomena that emerge on the nanoscale

Provide a national and regional resource for nanoscale research in partnership with participating universities

A national resource for advancing the understanding of nanoscale phenomena and processes in materials

4BESAC Feb 27, 2001

Philosophy

Flexible Minimal permanent staff 10-12 research areas that continually evolve and change

Responsive Significant university presence in staffing and governance Advisory Committee to guide equipment acquisition and scientific

direction

Highly leveraged and coordinated Infrastructure investments reflect national and regional needs Complements and extends existing laboratory and university research

A partnership that maximizes resources, encourages interaction, and provides unique facilities in support of cutting-edge nanoscale research

Center for Nanophase Materials Sciences

5BESAC Feb 27, 2001

Nanoscience and Neutron Scattering

Soft materials—including molecular interactions and nanostructures in polymers and folded proteins

Interface science—including nanomagnetism, thin molecular films and membranes, and organic/inorganic interfaces

Nanophase materials—including nanostructured composites, ceramics, alloys, and materials with nanoscale spatial, charge, and magnetic ordering

The intense neutron beams at SNS and HFIR will make broad classes of nanoscale phenomena accessible to structural and dynamical study

6BESAC Feb 27, 2001

Neutron Scattering Upgrades at HFIR

New and upgraded instruments

Cold source intensity comparable to the world’s best

Thermal neutron intensity increased 2-3 times

Vigorous user program serving 500 users annually

Complementary to SNS and other HFIR missions

7BESAC Feb 27, 2001

Spallation Neutron Source World’s most advanced

accelerator-based pulsed-neutron source

Neutron beams with more than 10 times the intensity of any existing pulsed neutron source

24 instrument stations

Thermal and cold neutron moderators

1000-2000 users per year from universities, industry, and government laboratories

Addresses a decade’s-long need for a new neutron source in the U.S.

8BESAC Feb 27, 2001

Complex Behavior in Nanophase Materials

Richness of Physical Properties

Self-organizing/assembling behavior of polymers, micelles, proteins

ABO3 perovskite-structure complex metal oxides (CMOs) High-temperature superconductivity (HTS), ferromagnetism, ferroelectricity,

colossal magnetoresistance (CMR), good electrical conductivity Only a subset of family of complex metal oxides

Discovery: Add a new component to a known material Well-known approach unexpected new phenomena Examples: HTS and CMR (1 + 1 ≠ 2!)

Complex systems are all around us Constitute most of the tangible universe; are the basis for future technology

Discovery requires exploring frontiers of complexity

Developing methods to synthesize and to understand complex materials at the nanoscale has the potential to provide significant societal benefit

9BESAC Feb 27, 2001

Soft Materials: Organic, Hybrid, and Interfacial Nanophases Challenges

Control of self-assembly and nanoscale structure Understanding morphology, symmetry, and

phase behavior

Neutron scattering opportunities SANS for large-scale structures Reflectometry for molecular-scale interfaces H/D contrast for atomic level details

Science enabled Polymers and block copolymers in nanotechnology Novel nanostructures from block copolymers and

biomolecule/nanotube assemblies Molecular interactions in solutions and at

surfaces (nanofluidics)Model of cAMP-dependent protein kinase (Trewhella)

Micellar network obtained from a dissolved triblock copolymer

10BESAC Feb 27, 2001

Nanostructure in Condensed Phases

Understanding 3-dimensional microphase separated states of block copolymers

Dynamics of polymer-polymer diffusion

Time resolved studies of morphological changes

Possible morphologies of TriblockCopolymers

(F.S. Bates, G.H Fredrickson,Physics Today, 52 (1999) 32)

11BESAC Feb 27, 2001

Molecular Orientation at Membranes

100

0.00 0.25 0.50 0.75 1.00

Q (Å-1)

Neu

tro

n R

efle

ctiv

ity

POSY-II

MURRADAM,NG-1

SURF

SNS

10-2

10-4

10-6

10-8

10-10

Melittin protein in a hybrid bilayer membrane (NIST)

- melittin+ melittin

(

Z)

(101

0 c

m-2)

0 20 40 80 100 120 14060

Z(Å)

Si substrate

Cr Au

S

CH2

CD2

D2O

LipidHeadGroup

Melittin

-2

0

2

4

6

8

12BESAC Feb 27, 2001

Complex Nanophase Materials Systems Challenges

Synthesis: Choosing the right path in a bewildering array of materials

Characterization: Expanded energy, length, and time scales

Neutron scattering opportunities Elastic and inelastic scattering High-resolution powder diffraction

Science enabled Highly-correlated complex materials (stripes) Reduced dimensionality (materials with no

bulk analogs) Magnetism and spin-dependent transport in magnetic nanostructures Functional nanophase materials

Striped ordering (Tranquada)

13BESAC Feb 27, 2001

Electronic Phase Separation in Transition Metal Oxides

• Highly correlated, complex materials

• Lattice, spin, and charge degrees of freedom tightly coupled

• Competing ground states

Cheong, et al.

Clearly, highly correlated electron systems present us with profound new problemsthat almost certainly will represent deep and formidable challenges well into thisnew century……neutron scattering is an absolutely indispensable tool for studying the exoticmagnetic and charge ordering exhibited by these materials…

--R. J. Birgeneau and M. A. Kastner, Science, 4/2000

14BESAC Feb 27, 2001

Snapshot of fluctuating quantum stripes--Zaanen

Static Paired Stripes--Mori, Chen, Cheong

Highly Correlated Systems: Nanoscale Organization of Charge and Spin

15BESAC Feb 27, 2001

In-Situ Studies of Complex Nanophase Materials Systems Clathrate systems

Energy resource (natural gas clathrates) Carbon storage(CO2 clathrates)

Isotopic tailoring

Fuel cell electrolytes and membranes

Carbon foams Structure-property correlation

Nanophase composites

Thermal barrier coatings Buried interfaces

Battery materials

Clathrate hydrate structure type I

200

400

600

800

1000

1200

16 24 32 40 48 56 64

Inte

nsity

Two-Theta (Degrees)

Neutrons characterize temperature and pressure dependence of structures and physical properties

16BESAC Feb 27, 2001

Neutrons characterize nucleation & growth of secondary phases

Secondary phases & microstructure depend on cooling rate

Time-Resolved Nanoscale Phenomena Dictate Properties of Complex Materials

Non-equilibrium phase transformation kinetics needed for modeling properties guide synthesis and processing

Amorphous-to-crystalline transitions nano- and micro-crystalline bulk amorphous alloys new approaches to nanophase

materials

Grain growth kinetics novel mechanical and physical

properties

Porous materials catalyst systems, surface science

Reaction kinetics oxidation studies

17BESAC Feb 27, 2001

Science-Driven Synthesis and Simulation Simulation and virtual synthesis

Terascale computing Multiple temporal and spatial scales Integration of molecular simulation and electronic structure

Unique crystals for neutron scattering studies Thick film superlattices using high-speed pulsed laser deposition Nanostructured magnetic and spin systems Novel complex oxides

Synthesis of complex nanoscale materials More efficient experimental search methods (combinatorial) More intelligent searching (simulation-driven synthesis)

Embed advanced synthesis in an environment of state-of-the-art modeling/simulation and characterization

18BESAC Feb 27, 2001

Synthesis and Nanofabrication:An Unmet Need

The Center will incorporate a significant synthesis effort in nanoscale materials related to soft matter, interfaces, and nanophase systems

This will include polymers, macromolecular systems, exotic crystals, complex oxides, and other nanostructured materials and phases

Nanofabrication facilities will provide a national resource for research materials related to the Center’s focus areas

SNS and HFIR will benefit from access to the most interesting research samples

19BESAC Feb 27, 2001

Synthesis of Complex Nanophase Materials: Single Crystals for Neutron Scattering

New Complex Materials = New Nanoscale Phenomena

Ferromagnetic CMR oxide P-wave superconductor

La0.7Sr0.3MnO3 Sr2RuO4

20BESAC Feb 27, 2001

Theory, Modeling, and Simulation

Theory, modeling, and simulation (TMS) methods applicable to nanoscale systems made possible by

Ever more powerful computers and corresponding advances in software and algorithms

Merging of several computational techniques (e.g., quantum chemical and molecular dynamics) to provide high- fidelity simulations of nanoscale systems based on first principles theory

Self-assembly of nano-droplets

21BESAC Feb 27, 2001

Fluid flow in a nanotube

Theory, Modeling, and Simulation (cont.)

TMS is a key enabler for Narrowing the search for

new materials Reducing the time needed to design

and synthesize new materials Designing and optimizing new

nanoscale technologies

ORNL has leading expertisein terascale computing and applications to nanoscalematerials design and synthesis modeling

22BESAC Feb 27, 2001

Operational Aspects

Colocated with the SNS and ORNL’s nanoscale materials programs

Jointly operated with university partners

Substantial support for student and faculty participation

50% of staff from other institutions (faculty, students, industrial and government laboratory researchers)

Includes interdisciplinary Nanomaterials Theory Institute

Includes facilities for synthesis of research materials and clean facilities for nanofabrication

Incorporates specialized equipment for characterization

23BESAC Feb 27, 2001

Partnerships ORNL has strong partnerships with The University of Tennessee,

Vanderbilt, and the State of Tennessee Distinguished Scientists Program and Science Alliance Collaborating and Distinguished Visiting Scientist appointments Undergrad/grad student researchers and postdoctoral scholars Joint Institute for Neutron Sciences (state funding)

New UT-Battelle Management and Group of “Core Universities” Duke, Florida State, Georgia Tech, NC State, Virginia, Virginia Tech

Other collaborators in the nanosciences include Harvard, Minnesota, Massachusetts, Pennsylvania, and Princeton

Form interdisciplinary research teams with university scientists

Offer a unique research experience to a new generation of graduate students and postdoctoral researchers

24BESAC Feb 27, 2001

Infrastructure

A 100,000-sq. ft. building with laboratories, clean-room facilities, computer and office space

Located next to SNS and visitor housing

Access to ORNL materials characterization facilities and terascale computing center

Equipment list prepared with input from 15 universities

Chemical and physical characterization

Materials synthesis and nanofabrication

Special sample environments for neutron experiments

Computational infrastructure

25BESAC Feb 27, 2001

Center for Nanophase Materials Sciences at the SNS