Evaluation of Uncertainty Design Methods

in Computational Material Design

Theodore Zirkle
Term Presentation
Contents
• Importance of Computational Material Design
• Accounting for Uncertainty in Design
• Evaluation of Proposed Methods
Historical Material Design
“I have not failed. I've just found 10,000 ways that won't work.”
- Thomas Edison

• Follows “Edison” approach

• Trail and error
• Long development times
• Expensive deployment
Historical Material Design
• Portland cement example
• Originally discovered in 1824
• Not widespread until 1970’s
• Why?
• Changes to material required:
• Long validation testing
• Expensive validation testing
Need for Change

• Historical design • Modern market

paradigm requirements
• “Saturated” materials • High performance
• Slow development • Quick deployment
• Expensive • Cheap

New material design

paradigm required
Modern Material Design
• Requires drastic change in:
• Development times
• Cost
• Development tools

~ 20 years ~ 1 years ~ 1 years

Concurrent
Material Design Component Design Component/Material
Design
Modern Material Design
• Enabled through new computational abilities:
• Advanced material models
• Increased computational abilities
• Dedicated research teams

(McDowell and Olson 2008)

Modern Material Design Caveats

Modern Material Development Error

Historical Mat. Development Error
• Inherent to model
• Measurable based on repeated
• Difficult to quantify without behavior
experiments
prescription

Higher confidence in practice! Lower confidence in practice!

Must account for additional uncertainty!

Design Evaluation and Optimization
• In the practice of design, there must be a method
for determining best design
• Traditionally done through optimization routines
• In context of concurrent material and component
design, must take into account increased
uncertainty due to computational modeling
framework.

Introduce additional requirement in

optimization problem to increase
insensitivity to uncertainty in
addition to primary design objective
Taguchi Design Methods
• Governing principle:
• Variability from target decreases value to society
• Introduces concept of “robustness”

Robust Design – Design that is insensitive to uncertainty!

• Provides a measure of a design’s ability to perform despite “noise” in

a system.
• Measure can then be added to an optimization scheme to choose
best design.
• Applicable in material design due to error tracking
Taguchi Design Methods
• Modifies traditional design parameter evaluation:

Determine
Determine Design Optimization
design/noise
quality of interest experiments strategy
factors

Domain Expertise “Orthogonal array” Determine best

• Adds additional dimension to the orthogonal array to add

noise levels to the experiment design
• More experiments required!
• Evaluates the “signal to noise ratio” by examining
statistical qualities of design parameter sets
Material Design Application
• Taguchi design method
• Explicitly accounts for system noise
• Posed well for traditional product design
• Computational material design - more considerations

Taguchi design methods

Noise in system

Computational Material Design parameter

Design Error uncertainty

Model form uncertainty

Extension to Taguchi Design Method
• Incorporation of more error sources:
• Design parameter
• Model form
• First order Taylor expansion to evaluate system response
to a change in design parameter or model form
k f j
Y j    xi
i 1 xi
• Previously proven to increase design quality in the
computational material design space

Provides way to incorporate computational material design error

sources to make informed design decisions!
Applicability of Method – Hydrogen
Diffusion
• Extended Taguchi design method requires
comprehensive knowledge of:
• Noise factors
Large amount of
• Design parameter uncertainty system intuition!
• Model form uncertainty

• Method applicability investigated for a physically

based material model in hydrogen diffusion by
studying the definition of all three uncertainty
sources
• Many material model/parameter considerations
Applicability of Method – Hydrogen
Diffusion
Uncertainty Type Source
Noise Factor Hydrogen flux
Temperature variation
Atomic vibrations
Design Parameter Crystallographic orientation
Alloying elements
Loadings
Model Form - Parameter Trap hydrogen residency
Interstitial hydrogen residency
Trap binding energies
Lattice diffusivity
Dislocation pipe diffusivity
Trap number density
Model Form - Model Coarse grained model form
Plane stress/strain assumption
Model Form - Simulation FEM discretization
Integration scheme
Numerical round off error
Code errors
Level Estimation
Experiments
Thermo-chemical simulations
Atomistic simulations
EBSD measurements
Process and base material validation
Application focused load analysis
Atomistic simulations More
Atomistic simulations
simulations
Atomistic simulations/experiments
Atomistic simulations/experiments required!
Atomistic simulations/experiments
Atomistic
annihilation
Simulations/Positron More
Comparison with first principles experiments
calculations/domain expertise required!
Convergence study/comparison with
linear elastic fracture mechanics
Mesh convergence study
Domain expertise/virtual energy
calculation
Domain expertise/code verification
Code verification
Conclusion
• Current approaches difficult to apply in some
cases because:
• Requires additional models to account for uncertainty
propagation
• Adds more simulations to computationally intensive
process
• Method inherently involves assumptions
• Overall, important to consider uncertainty in
computational material design!
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