Achieving Transformational Materials Performance in a New Era of Science

1
Operated by Los Alamos National Security,
LLC, for the U.S. Department of Energy
Achieving Transformational Materials Performance
in a New Era of Science And a specific facility
vision MaRIE Matter Radiation Interactions in
Extremes John Sarrao LANL

Fermilab, 1/7/09
LA-UR 09-00013
2
Outline

• The transition from observation validation to
  prediction control and the micron gap as a
  scientific frontier
• Why a materials-centric signature facility at
  LANL?
• Envisioned MaRIE contributions to
• Energy Security
• Stockpile Stewardship
• Facility investments comprising MaRIE
• Broader opportunities for physics?

3
The transition from observation validation to
prediction control is a central mission
challenge AND the frontier of materials research
http//www.sc.doe.gov/bes/reports/list.html

• By engaging thousands of scientists around the
  world in a series of workshops, BES has defined 5
  key grand challenges for materials research
• Control the quantum behavior of electrons in
  materials
• Synthesize, atom by atom, new forms of matter
  with tailored properties
• Control emergent properties that arise from the
  complex correlations of atomic and electronic
  constituents
• Synthesize man-made nanoscale objects with
  capabilities rivaling those of living things
• Control matter very far away from equilibrium
• The intersection of control science with
  high-functioning materials creates a tipping
  point for sustainable energy

MaRIE provides to the user community the needed
beyond nano tools for discovering and
controlling complex materials
4
The transition from observation validation to
prediction control is a central mission
challenge AND the frontier of materials research

• FESAC Priorities, Gaps and Opportunities for
  Magnetic Fusion Energy
• understand the materials and processes that can
  be used for replaceable components that can
  survive the enormous heat, plasma and neutron
  fluxes without degrading the performance of the
  plasma.
• The potential for alternative irradiation
  facilities to reduce or possibly eliminate the
  need for the US to participate as a full partner
  in IFMIF needs to be assessed.

• Next-generation nuclear fission reactors require
  materials capable of withstanding higher
  temperatures and higher radiation flux in highly
  corrosive environments for long periods of time
  without failure

ANES Report http//www.sc.doe.gov/bes/reports/lis
t.html
(challenge is) to understand and control
chemical and physical phenomena in
multi-component systems from femto-seconds to
millennia, at temperatures to 1000ºC, and for
radiation doses to hundreds of displacements per
atom.
MUEE Report http//www.sc.doe.gov/bes/reports/li
st.html
MaRIE will address high priority materials
challenges identified by fission and fusion
energy communities
5
Fission and Fusion Materials Communities have
facility road maps to address materials
certification challenges
DEMO
IFMIF
CTF
ITER
6
MaRIE contributes to NNSA Predictive Capability
Needs Defining Process-Aware Materials
Performance
Slide Courtesy D. Kusnezov
7
The transition from observation validation to
prediction control is a central mission
challenge AND the frontier of materials research

• Nuclear weapons program challenges
• Majority of stockpile issues have been and will
  likely continue to be materials based
• Microstructure matters
• cast/wrought, weld, special material
• Future stockpile manufacturing and certification
  requires a process aware understanding of
  materials
• Materials compatibility/substitution
• 9 of top 11 NM RRW technical risks
  materials-related

Dynamic processes dominate and are poorly
understood today Experimental capabilities to
validate multi-scale models, especially on the
meso-scale, are needed
MaRIE will be the first capability with unique
co-located tools necessary to realize
transformational advances in materials
performance in extremes
8

• Why a materials-centric signature facility at
  LANL?

9
MaRIE addresses decadal research frontiers and
challenges of critical importance to Los Alamos
national security missions

• National Grand Challenges
• Transform the nuclear weapons enterprise Define
  process-aware materials performance
• Close the 10 TW Gap between the energy we have
  and the energy we need From fission solar to
  fusion

LANL Mission

• National
• Security
• Stockpile Stewardship
• Global Threats

Discovery Science
Materials Matter! Material Requirements Central
to National Grand Challenges Materials
Recognized as a Core LANL Capability
Energy Security
Enabling Materials-Centric National Security
Science for the 21st Century
10
The transition from observation validation to
prediction control is a central mission
challenge AND the frontier of materials research
Achieve Transformational Materials
Performance -Solutions require unprecedented
control of defects and interfaces
Fundamental limit
performance
transformational materials
Through Predictive Multi-scale Understanding -Perf
orm experiments with unprecedented spectral,
temporal, and spatial resolution in previously
un-accessed extremes
today
lifetime
with an emphasis on Radiation-Matter
Interactions -Nuclear is special for LANL and for
the world -LANSCE is key to our uniqueness in
materials-centric national security science
MaRIE will be the first capability with unique
co-located tools necessary to realize
transformational advances in materials
performance in extremes
11
MaRIE provides the first comprehensive set of
co-located tools to realize transformational
advances in materials performance in extremes
First x-ray scattering capability at high energy
and high repetition frequency with simultaneous
proton dynamic imaging (Multi-Probe
Diagnostic Hall) Unique in-situ diagnostics and
irradiation environments beyond best planned
facilities (Fission and Fusion Materials
Facility) Comprehensive, integrated resource for
materials synthesis and control, with national
security science infrastructure (M4 Facility)
MaRIE will provide unprecedented international
user resources
12
Mechanical behavior and HE-driven fragmentation
of U-6Nb show strong influence of metallurgical
state
LANL Solution treated / Quenched LLNL
Solution treated / Quenched Aged
LANL
LLNL
Quantitative analysis reveals 6s difference in
open area between images
Process-aware understanding of materials
performance is lacking
13
Processing-induced changes in structure and
composition directly affects performance

• Composition and structure are critical to dynamic
  response
• Process choices such as wrought vs. cast for U6Nb
  can effect microstructure and subsequent
  performance.
• HE surety. Complex microstructure composed of
  crystals and binder. Aging can affect
  constitutive properties.

Shock effect on different crystal orientaitions
1cm grid
Binder
Crystal
Microstructure of PBX 9501
Predictive models must acknowledge that solids
are an assembly of crystals that deform according
to their local state of stress
14
The micron gap is a scientific frontier that
impedes our ability to achieve the materials
performance we need
1 mm is the domain of defect consequences and
microstructure interactions that drive materials
strength, damage evolution, etc.
Dynamic, stochastic processes in extreme
environments dominate the phenomena that we do
not understand
15
Experimental tools with unprecedented resolution
are needed to validate and test the limits of
modeling and simulation
One of the greatest challenges in multi-scale
modeling is the physically-based treatment of
defects and interfaces
Anticipated advances in petaflop/s and exaflop/s
computing with advanced models - put us on the
verge of accessing new phenomena on the micron
scale
16
MaRIE bridges the micron gap

• 1 mm scale represents an experimental and
  theoretical frontier
• Interface between scattering imaging
• Crossover from continuum to atomic scale models
• Nexus of discovery science predictive
  validation
• Explicit focus on dynamic ( ns/ps), stochastic
  processes requiring simultaneous measurements
• Translation of unit-scale emergent functionality
  to device realization / interface phenomena

MaRIE provides unique capabilities for unraveling
and controlling micron-scale interactions
17
MaRIE What does success look like?

• Predicting materials performance, including
  failure, in extremes of pressure and strain for
  multi-phase materials
• Developing radiation resistant structural
  materials by design
• Exploiting complex materials and architectures
  for next generation electronics

Materials failure under dynamic load
Radiation-induced swelling
Next-generation solar cell architecture
Understanding and Controlling the Complexity of
Real Materials
18
MaRIE What does success look like?

• Predicting materials performance, including
  failure, in extremes of pressure and strain for
  multi-phase materials
• Developing radiation resistant structural
  materials by design
• Exploiting complex materials and architectures
  for next generation electronics

Simultaneous diffraction dynamic density
imaging
Defect manipulation in multiphase materials
In situ characterization in extreme environments
Understanding and Controlling the Complexity of
Real Materials
19
Frontiers of materials discovery
Interface/structure manipulation produces
enhanced strength and radiation resistance
Nanolayer architectures produce materials
strength that exceeds theoretical limits
Same structures produce extreme radiation
resistance by actively eliminating point defects
Er2Ti2O7
Pure Cu
? Challenge is to translate these insights to
bulk systems
How do we discover by design bulk materials
that embody these principles and observe and
manipulate their defect structures in real
deformation and irradiation extremes?
Er2Zr2O7
20
Frontiers of materials discovery Discover next
generation complex superconductors by design

• 50 copper oxide superconductors
• Highest Tc 164 K under pressure
• (1/2 Room Temp)
• Only class of high Tc superconductors ?
• High Tc superconductors gt 4 elements
• 55 superconducting elements
• -gt 554 10 million quaternaries

• Search strategies for new superconductors
• Quaternary and higher compounds
• Layered structures
• Highly correlated normal states
• Competing high temperature ordered phases

Target Properties Higher Tc Higher
Jc Isotropy Ductility
Defect manipulation
Spectroscopic insights
21

• Facility investments comprising MaRIE

22
MaRIE provides the first comprehensive set of
co-located tools to realize transformational
advances in materials performance in extremes
First x-ray scattering capability at high energy
and high repetition frequency with simultaneous
proton dynamic imaging (Multi-Probe
Diagnostic Hall) Unique in-situ diagnostics and
irradiation environments beyond best planned
facilities (Fission and Fusion Materials
Facility) Comprehensive, integrated resource for
materials synthesis and control, with national
security science infrastructure (M4 Facility)
MaRIE will provide unprecedented international
user resources
23
Current MaRIE definition is pre- pre-conceptual

• Base case
• 800 MeV, 1 MW protons (post-MTS) ? 800 MeV, 1.8
  MW with MaRIE
• 35 GeV XFEL w/ 2 undulators ? 50-100 keV photons
• New Measurement Hall MPDH (including dynamic
  drivers)
• Enhanced MTS ? FFMF (in-situ/near in-situ/PIE
  measurement capability)
• M4 Complex Gateway to MaRIE office, labs,
  etc. (beyond conventional facilities)
• Potential evolutions from base case
• Alternate scenarios for proton accelerator (SC
  linac few GeV, few MW)
• Alternate electron accelerator approaches
  (laser-based high gradient)
• Additional undulator to M4

Facility definition must be driven by
community-identified performance gaps and
functional requirements
24
Through Multi-Probe Diagnostic Hall, MaRIE
provides unique scattering and imaging
capabilities to bridge the micron gap in extreme
environments

• High-energy (50-115 keV) photon source (for
  multigranular sample penetration) with high
  intensity (to resolve transient effects) and high
  repetition rate (quantitative imaging of dynamic
  processes)
• Baseline plan is 4GL XFEL light source (low duty
  cycle to reduce cost)
• Can provide 3-dimensional dynamic structure
  information
• Proton microscopy to provide simultaneous
  measurements to constrain information at many
  scales
• Baseline plan is at 0.8 GeV, with higher current
  (better time resolution FFMF drivers) and
  better optics (for better spatial resolution)
• Examining possibilities for sufficient current of
  higher energy protons

• Flexibility in creating material environments
  (pressure, strain, temperature, )
• Robust suite of dynamic loading and material
  heating techniques
• Couple probes with in-situ irradiation and
  controlled synthesis
• ultra-fast/ultra-short in-situ microscopies
• initial synthesis and post-mortem
  characterization

25
A high-energy-photon (50-115 keV) X-ray Free
Electron Laser allows multigranular sample
penetration and multipulse dynamics without
significant sample perturbation
Multigranular samples
MaRIE
Euro XFEL
LCLS
FLASH
Meanwhile, proton microscopy can provide absolute
density and velocities through the sample volume.
26
Proton radiography can provide accurate absolute
density in shocks, as well as velocity information
Using P(up) for 6061-T6 Al and jump conditons
pRad absolute Density r 3.07 0.03 g/cm3
(1.1)
27
Through Fission Fusion Materials Facility, MaRIE
creates extreme radiation fluxes and advances the
frontiers of radiation damage science through in
situ measurements

• High intensity 100 keV x-rays as in situ probe
  of radiation damage
• Consistent with Materials Test Station target
  geometry
• Baseline plan is second undulator independent
  from MPDH
• Ability to provide 26 dpa/year of neutron
  fast-fission flux
• Baseline plan is 1.8 MW of 800 MeV protons
• Additional irradiation capability (e.g., ions,
  electrons)
• Near real-time materials characterization
  including post irradiation examination
• Sample transport and hot cell infrastructure
• Materials development and characterization
  through M4

28
Experiments at different time scales will
determine macropulse requirements
1S. Zinkle, ANES Workshop Bethesda, Maryland,,
2006.
28
29
Through M4 Facility, MaRIE provides the directed
synthesis of materials including defect/interface
control and materials discovery

• Making, Measuring, Modeling Materials
• Integrated capability for synthesis and
  fabrication of complex materials
• Discovery/development of new in situ diagnostic
  tools in dynamic and irradiation extremes and
  during synthesis
• Comprehensive and coupled mid-scale
  instrumentation infrastructure
• Predictive design and discovery of new materials
  through theory and computation
• Key facility elements include
• Clean rooms, low noise, vibration isolation for
  high resolution spectroscopies
• Hot cells for post irradiation characterization
• Device fabrication and prototype capability to
  accelerate translational research
• Flexible safety and security envelope consistent
  with national security science (e.g., classified,
  radiological spaces)
• Leverages/integrates broader LANL capabilities
• Gateway to MaRIE
• Lujan Center, CINT, NHMFL and broad range of
  materials synthesis and characterization tools

30
An M4 requirement is for the control of
defects/interfaces over multiple length scales

• Integrated synthesis capabilities from molecules
  to nanoparticles to thin films to bulk crystals
  to micron scale architectures
• Rapid, flexible capability for new materials
  designed from theory
• Unique capability for materials synthesis in a
  radiation environment with FFMF
• Compositional defects introduced through IBAD or
  PAD
• Architectural control via FAB and integration of
  nanostructures (CINT)
• In situ characterization during synthesis

FAB- 2-D lithography, FIB etching Interface to
circuits and patterning of surfaces
Thin film deposition (PLD, PAD, IBAD, CVD, MBE,
ALD)
Nano-architectures Porous structures,
nanoparticle synthesis, carbon nanotubes.
80 mm nanotube forest
Tomorrows multi-layered, 3-D structured devices
Molecular chemistry polymer processing, soft
materials, molecular receptors, catalysts.
Single crystal growth Casting
Control
Integrated Synthesis Capability
31
Each element of MaRIE is unique and together the
whole is significantly greater than the sum of
its parts
Nano Centers
pRAD
Materials Discovery Design
Continuum dynamics Imaging
Time ?
LCLS DC-CAT
Atomistic structure Scattering
Creating extreme environments
HFIR, JOYO MTS
Space ?
32
Why MaRIE at LANL?

• 1.5 B proton accelerator (1 MW, 800 MeV
  recently refurbished through LANSCE-R) with
  unique radiography (pRAD) and irradiation (MTS)
  capabilities
• Proven ability to operate materials-centric
  national user facilities (Lujan, CINT, NHMFL)
• Legacy of leadership in materials discovery to
  component manufacturing
• Significant breadth of theory, simulation, and
  computation capability enabling predictive
  science

MaRIE builds upon historical and planned
investments at LANSCE LANLs broad-based and
integrated materials capabilities
33
The transition from observation validation to
prediction control is a central mission
challenge AND the frontier of materials research

• Bridging the micron gap is essential for
  solving transformational materials grand
  challenges
• MaRIE will provide unique capabilities
• Accessing materials irradiation/damage extremes
• Simultaneous in situ imaging and scattering
  measurements
• Incubating materials discovery and solutions
  through control of defects and interfaces
• MaRIE provides unprecedented international user
  resources in a national security science setting
• LANSCE is essential for MaRIEs success

Fundamental limit
MaRIE will be the first capability with unique
co-located tools necessary to realize
transformational advances in materials
performance in extremes
34
Backup
35
MaRIE XFEL temporal pulse format provides high
repetition rate at affordably low duty cycle
RF pulses separated by an adjustable delay
1 ms
Duty cycle kept lt1
1 - 1000 ms
Each macropulse consists of 100 micropulses with
variable spacing
Each micropulse has 1011 x-ray photons
Micropulses can instead have up to 27 nC charge
for electron radiography
lt1 ps
gt0.3 ns
36

• Envisioned MaRIE contributions to
• Stockpile Stewardship
• Energy Security

37
LANSCE facilities are unique and necessary for
broad science-based predictive capabilities for
stockpile certification
Nuclear yield assessment
Nuclear reactivity, n transport
Shock physics, materials
Nuclear reactivity
Lujan Center
WNR
STS
Ties to QMU requirements
Pu materials thermodynamics, constitutive
properties, material aging
HE structure, EOS, aging, properties
WNR
Lujan
Nuclear yield assessment
Nuclear reactivity
Materials, shocks, hydrodynamics, friction/shear
HE burn, detonation science
pRad
Hydrodynamics Shock physics Dynamic materials
Material fracture, aging
Notional Gates
Nuclear Output
Secondary Implosion
Primary Implosion
Radiation Transport
HE Detonation
Primary Burn
Arming, Fuzing, Firing
Burn/Explosion
Effects
Primary Performance
Secondary Performance
Rad transport
38
MaRIE addresses the need for an integrated
capability to achieve a predictive understanding
of process-aware materials performance
In a transformed nuclear weapons complex, a
greater synergy between processing and
performance in the absence of integrated testing
is required
39
MaRIE will address high priority materials
challenges identified by fission and fusion
energy communities

• demonstrate that the candidate materials meet
  the following design objectives
• acceptable dimensional stability including void
  swelling, thermal creep, irradiation creep,
  stress relaxation, and growth
• acceptable strength, ductility, and toughness
• acceptable resistance to creep rupture, fatigue
  cracking, creep-fatigue interactions, and helium
  embrittlement and
• acceptable chemical compatibility and corrosion
  resistance (including stress corrosion cracking
  and irradiation-assisted stress corrosion
  cracking) in the presence of coolants and process
  fluids.

• FESAC ranked 15 priorities in three tiers top
  tier had only two Plasma Facing Components
  Materials
• understand the materials and processes that can
  be used for replaceable components that can
  survive the enormous heat, plasma and neutron
  fluxes without degrading the performance of the
  plasma.
• The potential for alternative irradiation
  facilities to reduce or possibly eliminate the
  need for the US to participate as a full partner
  in IFMIF needs to be assessed.

40
MaRIE Acquisition Strategy Primary Planning
Scenario DP leadership is key
LANSCE-R (DP)
LANSCE
MTS (NE)
Enhanced Lujan (BES)
FY09
FY12
CD-0
MaRIE Facility
Construction Operation (DP, SC, NE, )
CD (DP)
future programs
Institutional Investment
MaRIE Science
EFRCs (BES)
MARIE-inspired LDRD
MARIE-inspired direct programs
Pre-MaRIE
Today
MaRIE
Beyond

• Execute LANSCE-R MTS Enhanced Lujan Projects
• Define Facility
• Deliver MaRIE Science