Multiscale Simulation of Thermomechanical Processes in Irradiated Fissionreactor Materials or Micros

1
Multi-scale Simulation of Thermo-mechanical
Processes in Irradiated Fission-reactor
MaterialsorMicrostructure and Deformation
Physics of Irradiated Materials 2008 CMSN
Team Working Meeting TucsonMarch 19-20, 2008
2
Microstructure The holy grail of materials
science

• Microstructure is inherently difficult to
  characterize non-destructively
• Microstructurally designed materials are
  important in many technologies
• Microstructural control by thermo-mechanical
  processing routes
• Microstructure and evolution are big unknowns in
  nuclear fuel
• Can microstructure be tailored for
• irradiation hardening
• fracture resistance
• fission-gas release

3
Scientific Opportunity Hierarchical Multi-scale
Simulation of Polycrystalline Materials
Continuum level
Atomic level
Mesoscale
Continuum mechanics, Constitutive laws
Electronic Structure, Newtons Law
Front tracking, phase-field method, FEM
Main new ingredient Incorporate ion-irradiation
effects into this approach
4
Timeline - Sequence of Events

• March 2006 White paper submitted to BES
• May 2006 Oral review meeting, Chicago
• July 2006 Full proposal submitted
• September 2006 Kickoff meeting, Salt Lake City
• March 2007 Funds arrive at labs
• Summer 2007 Funds arrive at Universities
• Late Summer 2007 Team web site goes up
• September 2007 Annual CMSN Symposium, Salt Lake
  City
• February 2008 FY07 report to DOE
• March 2008 Annual CMSN team working meeting,
  Tucson

5
Scientific Approach Original proposal
Model materials UO2 (fuel), hcp Zr (cladding),
Inert Matrix Fuels (SiC, MgO )

• Subtask 1 Unit mechanisms in the
  thermo-mechanical response in nuclear materials
• Electronic structure based methods and
  atomistics
• Task Leader Blas Uberuaga

• Subtask 2 Coupled irradiation and
  thermo-mechanical behavior of nuclear materials
  with atomic-level resolution
• Large-scale MD simulations, KMC, accelerated
  MD, hybrid methods
• Task Leaders Simon Phillpot and Ram Devanathan

• Subtask 3 Atomistically-informed mesoscale
  modeling of coupled irradiation and
  thermo-mechanical behavior of nuclear materials
• Front-tracking combined with phase-field FEM
  simulations
• Task Leaders Anter El-Azab and Dieter Wolf

6
The Team

• Universities
• Simon Phillpot, Susan Sinnott (UF)
• Rene Corrales (UAZ)
• Anter El-Azab (FSU)
• Hanchen Huang (RPI)
• NASA
• Vesselin Yamakov

• National Laboratories
• Ram Devanathan (PNNL)
• Blas Uberuaga, Marius Stan, Chris Stanek (LANL)
• Y. Osetskiy, R. Stoller (ORNL)
• Jim Belak (LLNL)
• Dieter Wolf (INL)

• Senior Scientific Advisory Committee
• Bill Weber (PNNL)
• Kurt Sickafus (LANL)
• Jim Tulenko (UF)
• Kemal Pasamehmetoglu (INL)
• Sidney Yip (MIT)

7
Scientific Approach Final Profile (after
kick-off meeting)
Model material UO2 (fuel) .

• Subtask 1 Coupled irradiation and
  thermo-mechanical behavior of nuclear materials
  with atomic-level resolution (the big
  simulation for UO2)
• Large-scale MD simulations, KMC, accelerated
  MD, hybrid methods
• Electronic structure based methods and
  atomistics
• Task Leader Simon Phillpot

• Subtask 2 Atomistically-informed mesoscale
  modeling of coupled irradiation and
  thermo-mechanical behavior of nuclear materials
• Phase-field model combined with front-tracking
  and FEM simulations
• Mesh-free method combined with level-set
  approach?
• Task Leaders Anter El-Azab and Dieter Wolf

8
Task 1 The Big Simulation on UO2
High-fidelity potentials
Combine the forefronts in the simulation of
microstructural evolution and radiation damage in
a focused effort on UO2
9
Task 2 Integrated, Atomistically-informed
Mesoscale Methodology Development to Capture
Interplay between Irradiation and
Microstructural Evolution Action Plan Choose
fission-gas release in 3d polycrystalline
microstructure as model problem for methodology
development

• Phase-field modeling of grain-interior
  irradiation effects
• Develop a phase field model for cavity growth
  under irradiation in a pure (monatomic) system
• phase-field modeling of microstr. evolution and
  thermal transport
• Combined mesh-free and front-tracking (or
  level-set?) approach
• (in collaboration with J.S. Chen, UCLA)
• void migration through grain interiors and grain
  microstructure
• driving force stress and temperature gradients
• surface diffusion and and GB diffusion limited

10
Distribution of Resources

• Task 1 (The big simulation on UO2)
• Postdoc (50k) PNNL
• Graduate Student at UF (25k) radiation
  damage/microstructure
• Graduate Student at UF (25k) point defects
• Graduate Student at UAZ (25K) UAZ grain
  boundary structures
• Task 2 (integrated mesoscale methodology
  development)
• Postdoc at INL (50k) Phase-field modeling of
  microstr. evolution and thermal transport
  mesh-free FEM level-set methodology
• Graduate Student at FSU (25k) Phase-field
  modeling of void growth
• Team Operating Fund (80K)

11
Specific Tasks and Team Collaborations
1. Modeling Radiation Effects and Nanoscale
Phenomena in Fuels and Inert Matrices
Collaborators Ram Devanathan, Bill Weber, Susan
Sinnott and Simon Phillpot Funding 50k toward
post-doc at PNNL (Jianguo Yu) 2. Coupling of
Mechanical Deformation and Radiation Damage in
Polycrystalline UO2 Collaborators Simon
Phillpot and Dieter Wolf Funding 25k toward
student at UF (Dilpuneet Aidhy), 25k toward
post-doc at INL (Tapan Desai) 3. Prediction of
Interaction of Defects and Fission Products in
UO2 Collaborators Susan Sinnott, Simon Phillpot
and Blas Ueberuaga Funding 25k toward student
at UF (Pankaj Nerikar) 4. Atomistic Simulation
of Grain Growth and Fission-Gas Bubble Evolution
in Nuclear Materials Collaborators Rene
Corrales and Ram Devanathan Funding 25k toward
student at UAZ (Emily Moore) 5. Phase-Field
Simulation of Void Growth in Irradiated Materials
Collaborators Anter El-Azab, Dieter Wolf and
Jim Belak Funding 25k toward student at FSU
(Srujan Rokkam), 25k toward post-doc at INL
(Paul Millett)
12
What might success look like

• Form a nucleus within the CMS community in a
  focused effort on Microstructure and Deformation
  Physics of Irradiated Materials
• Systematically advance the materials science of
  nuclear materials by developing a few key
  community codes
• Establish links between
• DOE/OSc and DOE/NE programs in DOE (e.g., GNEP,
  NGNP)
• University and National Laboratory scientists
• Modelling and experiments for the validation of
  predictions
• Identify critical experiments for validation of
  key predictions
• Provide a forum for fostering the development of
  international collaborations in the nuclear-fuels
  area (in support, e.g., of GNEP and NGNP
  programs)
• Provide a mentoring environment for the next
  generation of CMS students and post-docs who will
  design the next generation of nuclear-reactor
  materials

The essence is collaboration, teaming and
outreach!
13
(No Transcript)
14
(No Transcript)