Basic Research Needs for Advanced Nuclear Energy Systems

1
Basic Research Needs for Advanced Nuclear Energy
Systems
July 31August 2, 2006
Workshop Co-chairs
Panels Materials under extreme
conditions Chemistry under extreme
conditions Separations science Advanced
actinide fuels Advanced waste forms Predictive
modeling and simulation Crosscutting and
grand-challenge science themes Plenary Speakers
David Hill, Tom Mulford, Sue Ion, Vic
Reis Steve Zinkle, Carol Burns, Thom Dunning
Tomas Diaz de la Rubia
JimRoberto
Workshop Charge To identify basic research needs
and opportunities in advanced nuclear energy
systems and related areas, with a focus on new,
emerging and scientifically challenging areas
that have the potential to have significant
impact in science and technologies. Highlighted
areas will include improved and new materials and
relevant chemical processes to overcome
short-term showstoppers and long-term grand
challenges for the effective utilization of
nuclear energy.
235 attendeesexpected
2
Workshop Process

• "Technology Perspectives" document distributed to
  all panelists one month in advance of the
  workshop
• Plenary session on DOE technology perspective,
  industrial perspective, international
  perspective, and science frontiers
• Breakout panels with technology resources
• Technology challenges
• Current status of research
• Basic research challenges, opportunities, and
  needs
• Priority research directions
• Science/technology relationships
• Plenary presentations by breakout panels at
  workshop midpoint and closing
• Full workshop report in the next 8 weeks

3
Advanced Nuclear Energy Systems technology
challenges

• Predictive modeling of the design and performance
  of advanced nuclear energy systems, including
  fuel cycle modeling, reactor systems, chemical
  separation and conversion technologies for fuel
  fabrication and reprocessing, and waste form
  lifetime prediction
• Radically improve the fundamental basis for
  developing and predicting the behavior of
  advanced fuel and waste forms, thus leading to
  outstanding fuel performance and the design of
  safer and more efficient nuclear energy systems
• Fuel fabrication and performance prediction have
  been treated as an empirical endeavor.
  Development of theory guided methodology is
  needed for a cost effective and less time
  consuming path to development of fuels with
  tailored properties.
• Advanced structural materials are required that
  can withstand higher temperatures, higher
  radiation fields, and harsher chemical
  environments.
• Flexible and optimized separation and
  reprocessing schemes that will accommodate
  varying radiation fields generated from waste
  streams and input feeds are required

4
Advanced Nuclear Energy Systems technology
challenges (cont.)

• Predictive modeling of mechanical, thermal, and
  chemical properties of nuclear fuels, structural
  materials, and waste-form materials in
  high-radiation, high-temperature, and harsh
  chemical environment.
• Avoiding separated plutonium and achieving
  improved yield and separation factors in PUREX
  and UREX processes (reducing stages, reducing
  footprints)
• New and novel waste-form materials tailored a
  wide range of waste stream compositions from
  advanced fuel cycle technologies (e.g., reduced
  actinides and increased fission product
  concentrations).
• Long-term prediction of waste form performance
  (e.g., corrosion rates and radiation effects) in
  coupled, complex, natural systems.
• Proliferation resistance through physical
  protection and material accountability with
  improved precision in materials accountability
  for industrial-scale separations plants,
  including sampling methods and detectors

5
Current Status of Materials and Chemical Research
for Advanced Nuclear Energy Systems

• Most models are semi-empirical with little
  predictive capability
• Limited understanding of microstructural
  evolution, kinetics, thermodynamics, and
  chemistry under extreme conditions
• Theory and simulation inadequate to address
  complex, multi-component systems
• Limited data on transuranic incorporation and
  properties
• Limited capability to connect chemical and
  physical properties to nanoscale
• Failure and corrosion mechanisms in chemical and
  radiation environments poorly understood
• Limited understanding of radiolysis and radiation
  chemistry in separations
• Current electronic structure methods fail for
  actinide materials
• No robust way to link single-scale methods into a
  multi-scale simulation, or to perform long-time
  dynamics calculations

6
Basic Research Challenges, Opportunities, and
Needs
Understand and control chemical and physical
phenomena in multi-component systems from
femtoseconds to millennia, at temperatures to
1000C, and radiation doses to hundreds of dpa

• Microstructural evolution and phase stability
• Mass transport, chemistry, and structural
  evolution at interfaces
• Chemical behavior in actinide and fission-product
  solutes
• Solution phenomena
• Nuclear, chemical, and thermomechanical phenomena
  in fuels and waste forms
• First-principles theory for f-electron complexes
  and materials
• Predictive capability across length and time
  scales
• Material failure mechanisms

7
Advanced actinide fuels Basic-science
challenges, opportunities, and needs
The greatest science challenge is to understand
and predict the broad range of nuclear, chemical,
and thermo-mechanical phenomena that
synergistically interact to dictate fuel
behavior.
The greatest science opportunity lies in
establishing a science base that enables us to
move away from lengthy and costly empirical
approaches to fuel development and
qualification.
The greatest science need is a revolutionary
advance in our ability to conduct science-driven
experiments to promote an integrated
understanding of nuclear materials and their
behavior.
8
Advanced actinide fuels Develop a fundamental
understanding of actinide-bearing materials
properties
Summary of research direction
Scientific challenges
Mystery of 5f-electron elements
New paradigm for 5f-electron research

• Overcome limitations in current
  experimental/theoretical approaches to
  determining/describing actinide material
  properties
• Fundamental understanding of thermal properties
  of complex microstructure/composition materials
• New approach to modeling phase stability/compatibi
  lity in complex, multicomponent actinide systems

• Develop new quantum chemical/molecular dynamic
  approaches that can accommodate the additional
  complexity of 5f elements
• Utilize/develop non-conventional experimental
  techniques to measure and model thermal
  properties of complex behavior actinide materials
• Develop innovative defect models for
  multi-component actinide fuel/fission product
  systems

Potential scientific impact
Potential impact on ANES
Breaking the code of fuel properties
Beyond cook and look

• Understanding/modeling thermal properties of
  complex materials
• Unique phase equilibria of 5f systems
• Innovative theoretical approaches for 5f systems
• Novel experimental thermochemical techniques

• Scientific basis for nuclear fuel design
• Optimizing fuel development and testing
• Reducing uncertainty in operational/safety margins

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Relationships between the Science and the
Technology Offices in DOE
Advanced actinide fuels
Technology Maturation Deployment
Applied Research
Discovery Research Use-inspired Basic
Research
Office of Science BES
Applied Energy Office NE

• New methods for electronic structure calculations
  in actinides
• Integration of computational models atomistic to
  continuum
• Develop fundamental understanding of
  actinide-bearing material properties
• Understand fundamental reaction mechanisms that
  control transport, and consolidation of atomic
  species in complex multi-component systems
• Innovative experimental methods for dynamic, in
  situ measurements of fundamental properties

• Understand and predict microstructural and
  chemical evolution in actinide fuel during
  irradiation
• Revolutionary synthesis approaches and
  architectures for advanced fuel forms

• Bench-scale and laboratory-scale sample
  fabrication and characterization
• Out-of-pile testing for phenomenological
  understanding
• Relevant irradiations, and post-irradiation
  examination of samples
• Transient irradiations to study failure
  mechanisms and thresholds
• Establishment of experimental database and
  predictive correlations
• Develop fuel performance code

• Demonstration of the scaling to production-scale
  by process prototyping
• Process control, efficiency and cost
• Maintenance
• Quality assurance
• Development and validation of fuel licensing code
  for design and safety basis
• Fabrication and characterization of lead test
  assemblies
• Irradiation of lead test assemblies (LTAs) in
  prototypic environment

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Priority Research Directions 1 (draft)

• Microstructural evolution under extreme
  conditions of radiation, temperature, and
  aggressive environments
• Properties of actinide-bearing materials,
  including solution- and solid-state chemistry and
  condensed matter physics of f-electron systems
• Materials and interfaces that radically extend
  performance limits for structural applications,
  fuels, and waste forms
• Effects of radiation and radiolysis in chemical
  processes and separations

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Priority Research Directions 2 (draft)

• Mastering actinide and fission-product chemistry,
  organization at multiple length scales, and
  non-aqueous and other novel approaches for
  next-generation separations
• Chemistry of liquid-solid interfaces under
  extreme conditions
• Behavior of trace species in radiation
  environments
• Thermodynamic and kinetics of multi-component
  systems
• Predictive multi-scale models for materials and
  chemical phenomena in multicomponent systems
  under extreme conditions

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Overarching Themes

• Strongly coupled, multi-scale experimental and
  computational studies
• Nanoscale structure/dynamic and ultrafast
  experiments under realistic conditions
• New approaches for enabling access to forefront
  tools for research on radioactive materials
• An urgent need for assessment of workforce issues
  in nuclear-related research
• Recognition of safety and nonproliferation
  opportunities

13
Relationships between the Science and the
Technology Offices in DOE (draft)
Technology Maturation Deployment
Applied Research
Discovery Research Use-inspired Basic
Research
Office of Science BES
Applied Energy Office NE

• Rational design and development of reactor fuels
• Verified and validated modules for reactor-level
  multi-scale simulations
• Develop 3D fuel performance code
• Laboratory-scale sample fabrication and
  characterization with relevant post-irradiation
  examination of samples
• Demonstrating new separation systems at bench
  scale
• At-scale demonstration of waste form performance
  in deep geologic laboratory

• Accurate relativistic electronic structure
  approaches for correlated f-electron systems
• Integration of multi-physics, multi-scale
  computational models atomistic to continuum
• Reactivity, dynamics, molecular speciation and
  kinetic mechanisms at interfaces
• Utilize microstructure control to impart
  radiation resistance to structural materials for
  ANES
• Innovative experimental methods for dynamic, in
  situ measurements of fundamental properties

• Predict microstructural and chemical evolution in
  actinide fuel, cladding and structural materials
  during irradiation
• Identify self-protective interfacial reaction
  mechanisms capable of providing universal
  stability in extreme environments
• Improve understanding of coordination geometry,
  covalency, oxidation state, and cooperative
  effects of actinides to devise next generation
  separation methods.
• Predict the behavior of waste forms over millennia

• Demonstration of the scaling to production-scale
  by process prototyping
• Development and validation of fuel licensing code
  for design and safety basis
• Fabrication and characterization of lead test
  assemblies
• Irradiation of lead test assemblies (LTAs) in
  prototypic environment
• Coupling waste form performance to design and
  performance of a repository.