Fundamental Challenges in Fundamental Challenges in Multiscale Materials Modeling and Simulation Multiscale Materials Modeling and Simulation Sidney Yip Sidney Yip ar Science and Engineering and Materials Science and Engineer ar Science and Engineering and Materials Science and Engineer Massachusetts Institute of Technology Massachusetts Institute of Technology National Synchrotron Light Source Workshop racterization of Advanced Materials under Extreme Environment for Next Generation Energy Systems Brookhaven National Laboratory, September 25, 2009
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Fundamental Challenges in Multiscale Materials Modeling and Simulation Sidney Yip Nuclear Science and Engineering and Materials Science and Engineering.
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Fundamental Challenges inFundamental Challenges inMultiscale Materials Modeling and SimulationMultiscale Materials Modeling and Simulation
Sidney YipSidney Yip
Nuclear Science and Engineering and Materials Science and EngineeringNuclear Science and Engineering and Materials Science and EngineeringMassachusetts Institute of TechnologyMassachusetts Institute of Technology
National Synchrotron Light Source WorkshopCharacterization of Advanced Materials under Extreme Environments
for Next Generation Energy SystemsBrookhaven National Laboratory, September 25, 2009
DOE Workshop onBasic Research Needs for Advanced Nuclear Energy Systems, July 2006
Identify new, emerging, and scientifically challenging areas in materials and chemical sciencesthat have the potential for significant impact on advanced nuclear energy systems
The fundamental challenge:Understand and control chemical and physical phenomena in multi-component systems from femto
seconds to millennia, temperatures to 1000ºC, and radiation doses to hundreds of displacements per atom.
Enormous and broad implications in the materials science and chemistry of complex systems:New understanding is required for microstructural evolution and phase stability under extreme chemical
and physical conditions, chemistry and structural evolution at interfaces, chemical behavior of actinide and fission-product solutions, and nuclear and thermo-mechanical phenomena in fuels and waste forms.
First-principles approaches are needed to describe f-electron systems, design molecules for separations, and explain materials failure mechanisms. Nanoscale synthesis and characterization methods are needed to
understand and design materials and interfaces with radiation, temperature, and corrosion resistance.
New multiscale approaches are needed to integrate this knowledge into accurate models of relevant phenomena and complex systems across multiple length and time scales.
The fundamental challenge:
Understand and control chemical and physical phenomenain multi-component systems
from femto seconds to millennia,
temperatures to 1000ºC,
and radiation doses to hundreds of displacements per atom.
DOE Workshop on Basic Research Needs for Advanced Nuclear Energy Systems, July 2006
Structure – Property Correlation
Unit Process to Functional Behavior
Concept Materials
Role of Experiments
Fig. 1-2
Modeling and Simulation across length/timescales, from electrons, atoms to the continuum
Dynamics of Metals – a large multiscale modeling ASCI program at the Lawrence Livermore National Laboratory
charge density redistribution (affine shear deformation)water-silica reaction (hydrolytic weakening)dislocation nucleation (crack tip plasticity)
many properties (structural, thermal, transport, etc.) can be studied
J. Li, “Physics and Mechanics of Defect Nucleation”, MRS Bulletin 32, 151 (2007)
Nanoindentation in 2D (MD): von Mises Stress Invariant DistributionNanoindentation in 2D (MD): von Mises Stress Invariant Distribution
Nonlocal instability criterion for homogenous nucleation of a dislocationJ. Li et al., Nature 418, 307 (2002)
( , ) ( ) 0ijkl i k jl j lw k C w w k k
soft phonons
Charge density redistributions in affine shear ideal shear strength of two fcc metals
S. Ogata et al, Science 298, 807 (2002)
Cu Al
Al
Cu
H2O + Si-O-Si 2SiOH
attack of water molecule on quartz (SiO2)
T. Zhu et al., J. Mech. PhysSolids 53, 1597 (2005)
Transition state pathwaysampling (NEB)
Molecular orbital theory
Stress-dependentactivation barrier
minimum energy path
from unit processes at the atomistic level tosystems behavior at the meso/macro-scale
__________________________
‘Concept Materials’
virtual prototypes -- all-atom models capable of predicting functional behavior in extreme conditions
Transform existing technology from empirical practice to science based
Oxidation resistance of a UHTC (ZrBOxidation resistance of a UHTC (ZrB22) depends critically) depends critically
on oxygen transport across a protective complex oxide layeron oxygen transport across a protective complex oxide layer
Monteverde and Bellosi, J. Electrochem. Soc. 150 (2003) B552
Borosilicateglass layer
ZrO2
unreacted ZrB2
SiC
Understanding the kinetics of hardening in cement paste
Shear modulus of slurry (water-cement =0.80 w/w) measured by ultrasonic attenuation showing coagulation and setting stages [Lootens et al. (2004)]
Mechanism ?
Molecular Model of Cement?
MD model of mineral-solution interface,30 A aqueous layer with Cl-, SiO4
2-, and Na+
[Kalinichev et al. (2006)]
Schematic of cement paste showing dissolution of C3S and precipitation of C-S-H platelets in a solution of Ca(OH)2 and Ca2+ and other ions [Jönsson et al. (2005)]
C3S = Ca3-SiO5 C-S-H = CaO-SiO2-H2O
Can such a model describe cement hardening ?
Molecular model of C-S-H Ca/Si = 1.7, ρ = 2.48 g/cc
Pellenq et al., PNAS 2009
“Designing radiation-resistant materials for extreme environments requires development of
computational models valid from angstroms and picoseconds to millimeters and years and
beyond…
Also required are new experimental capabilities to provide model input and test
model predictions”
“Structure-Property-Performance” correlation
is key to the
integration of experiments with modeling and simulation
Current series of DOE workshops on extreme computing and grand challenges(May, August, Octobert 2009)
NEAMS (Nuclear Energy Advanced Modeling and Simulation)(March, October 2009)
Energy Innovation Hub(s)(Nuclear Reactor Modeling and Simulation, Energy Storage, Solar)