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A Multiscale Modeling Approach to Crack Initiation in Aluminum Polycrystals

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 WCCM V
Fifth World Congress on
Computational Mechanics
July 7–12, 2002, Vienna, Austria
Eds.: H.A. Mang, F.G. Rammerstorfer,
J. Eberhardsteiner

A Multiscale Modeling Approach to Crack Initiation in

Aluminum Polycrystals

Anthony R. Ingraffea∗ , Erin Iesulauro, Ketan Dodhia, and Paul A. Wawrzynek

Department of Civil and Environmental Engineering
Cornell University, Ithaca, New York, USA
e-mail: ari1@cornell.edu

Key words: multiscale modeling, polycrystal, cohesive zone model, crack initiation

Abstract
With recent advances in computational physics and mechanics tools we now have an environment in
which to study the underlying principles of crack initiation in metallic polycrystals. Research efforts have
resulted in developing 2D simulation methods at the meso-scopic scale to study fatigue crack initiation
and propagation in metallic polycrystals. Samples of metallic polycrystals are created with explicit
representation of grains and particles. The grain material is then modeled by statistically assigning lattice
orientation and elastic or elastic-plastic material properties to each grain in a model. Grain boundaries
then naturally arise in the model. To model the behavior of the grain boundaries at the meso-scopic scale
cohesive zone models are used. The response of the particle-grain boundaries is also modeled using
the cohesive zone models. Finite element analyses are then conducted under monotonic or cyclic loading.

However, crack initiation is inherently a 3D problem. Current efforts are focused at expanding
the current capabilities to 3D. This move involves not only considering the physics of crack initiation
but also computational methods and resources. 3D polycrystal samples can be generated. Then, using
parallel mesh generation, a 3D finite element sample in created. A parallel solver is then used to analyze
the sample under tension loading. As in the 2D samples, cohesive zone models are used to describe the
grain boundary response and allow for natural initiation of intergranular cracks.

Techniques and computational resources used to generate and analyze the polycrystal samples
will be discussed. The feasibility of incorporation of such samples into multiscale models and adding
additional features and model complexities will also be discussed.
 Anthony R. Ingraffea, Erin Iesulauro, Ketan Dodhia, Paul A. Wawrzynek

1 Introduction

Previously, steps have been made to create statistical representations of 2D metallic polycrystals with
sub-grain sized particles [1][2]. Polycrystal samples were generated using Voronoi tessellation to deter-
mine the grain geometry and then assigning each grain an individual set of material properties. The grain
material was modeled using one of the available material models including elastic, isotropic, elastic,
orthotropic, elastic-plastic, isotropic (von Mises), and elastic-plastic, orthotropic (Hill). Coupled cohe-
sive zone models (CCZM)[3] were used with zero-volume interface elements along the grain boundaries
to describe the grain boundary response. Particles are placed randomly throughout the sample using a
distribution function showing preference for location in the center body of the grain or near the grain
boundary. Interface elements were then also placed between particles and the grain matrix to allow for
debonding of the particle and void formation.
With the tools in place for generating statistical samples of metallic polycrystals simulations could be
conducted on the samples under monotonic and cyclic loading. Under monotonic loading a parametric
study was conducted on samples without particles to investigate the influences of modeling parameters
on the decohesion of grain boundaries leading to crack initiation. The key observation was the relation-
ship between the yield stress of elastic-plastic grain material models and the peak traction of the CCZM.
This relationship determines whether damage is focused in plastic deformation of the grain or in grain
boundary decohesion. Monotonic loading was also used to illustrate the formation of voids around hard,
sub-grain sized particles due to decohesion from the grain matrix as shown in Figure 1. A sample without
particles was also loaded cyclically to demonstrate the accumulation of damage seen in the grain bound-
aries. After each loading and unloading cycle the sample contained residual stresses resulting in higher
stresses seen through out the sample and increased decohesion in the grain boundaries upon reloading.
The final loading resulted in complete decohesion of several grain boundaries and the shedding of stress
away from the initiating crack. This can be seen in Figure 2.

Figure 1: Under a monotonically applied displacement, particles decohered from the surrounding grain
matrix forming a void.

The tool set compiled for generating, analyzing and post-processing these samples have been shown
to be useful for investigating the microstructural influences on fatigue crack initiation. However, while

2
 WCCM V, July 7–12, 2002, Vienna, Austria

Figure 2: This is an example of grain boundary decohesion after applying fatigue loading.

2D approximation may be useful for testing new tools, fracture processes at this small length scales are
inherently 3D. Therefore, current efforts are focusing on extending the current tools to 3D as well as
expanding the tool set to include the ability to better model plasticity through crystal plasticity and the
ability to transition from intergranular crack growth to intragranular cracking allowing for propagation
of grain boundary cracks into the grain as well as propagation from voids around particles.

2 Considerations for Transitioning to 3D

When preparing to generate and analyze a 3D polycrystal sample there are two major areas of considera-
tion. The first being transitioning the implementation of fracture and sample modeling, such as interface
elements and the CCZM and plasticity, to 3D. On going efforts are extending the 2D implementations
of interface elements, the CCZM, particle placement, and plasticity to 3D. The second being how to
conduct the analysis in parallel as well as issues such as efficiency and stability.

Simulations conducted in 2D contained approximately 12,000 degrees of freedom and were conducted
in serial on the AC3 cluster at Cornell University. 3D samples will involve several times the number of
degrees of freedom and would be a daunting task in serial. To make such simulations reasonable and
practical to conduct the computational resources necessary need to be considered. First, for this project
the data format has been shifted from a single input file format generated during pre-processing to using
a SQL database. This will allow for manipulation of the data for pre- and post-processing as well as
easy generation of an input file of any format for use by other software packages. The database will also
make inserting cohesive elements and assigning a statistical distribution of material properties easily
automated processes as well as not impeding mesh generation for the overall sample as explained later.
Mesh generation can be conducted in serial or parallel and then stored in the database. The solution
process however is conducted in parallel in order to be completed in a reasonable amount of time.

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 Anthony R. Ingraffea, Erin Iesulauro, Ketan Dodhia, Paul A. Wawrzynek

3 Generating 3D Polycrystal Samples

Creating a 3D polycrystal sample follows the steps as were used for generating 2D samples. First the
grain geometry is determined. As in 2D, a 3D Voronoi tessellation is used. The polyhedra generated
each represent a grain and the facets of the polyhedra are the grain boundary surfaces. The geometry
information is then read into the database. The sample is then meshed. This can be done in serial or
parallel. The grain structure present in the sample lends itself to parallel mesh generation since the entire
volume is already subdivided into regions that can be sent to individual processors. The mesh must
hold to the constraint that boundaries of the grains are to be respected. When reassembled the meshes
on opposite sides of grain boundaries, or polyhedral facets must be the same. This is critical for being
able to insert cohesive elements along the grain boundaries. The mesh data is added to the database.
To introduce heterogeneity each grain is again assigned an individual set a material parameters. This
information is stored with each element in the database.
Finally cohesive elements are added to the grain boundary surfaces in the sample. There are several
options for how this step is implemented. These elements can actually be introduced outside of the
meshing program used since the data is being stored in a database format. Elements lying on the grain
boundary surface can be flagged in the database structure and interface elements later inserted. The nodes
on the grain boundary are doubled and then the node numbers and conductivity of the new and adjacent
elements are updated. The insertion of the elements can be done through writing a SQL script. The double
of the nodes can be done after a complete mesh has been formed since the locations will be identical.

4 3D Simulation

Following the process described above a 3D polycrystal sample was generated. The sample shown herein
contains 50 grains and was meshed in serial using QMG 2.0 [4], an octree mesh generator. Information
about the mesh is shown in Table 1. Grains were assigned elastic, isotropic material properties. Bound-
ary conditions were then added constraining two sides and the bottom of the sample and applying a
displacement to the top of the sample, as shown in Figure 3.
The sample was then solved on the AC3 cluster at Cornell University using 64, 2 GHz PIII’s with 2 GB
of RAM and giganet interconnect. The solution procedure used a conjugate gradient pre-conditioner. The
global stiffness matrix contained 280,518,175 non-zero entries. The equation solver used was PETSc [5]
which can be used for linear or non-linear systems of equations. The solution took 1664.43 seconds, less
than 28 minutes.
Figure 4 shows the displacement contour for the sample. The wireframe indicated the displaced shape
of the sample. Since two of the sides of the sample were left unrestrained, Poisson effects can be seen

Table 1: 50 Grain Polycrystal Mesh Data

10-noded Tetrahadra 815,020

Vertices 148,605
Edges 969,333
Degrees Of Freedom 3,353,814

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 WCCM V, July 7–12, 2002, Vienna, Austria

Figure 3: These are the boundary conditions applied to the sample

on these surfaces. The displacement contour shown is the norm of the displacement vector as shown
in equation 4. This contour is shown over the undeformed position. Due to the heterogeneous material
properties a continuous displacement contour is not seen. Also the geometry of the grains, particularly
small grain boundary surfaces, has induced some stress concentrations.
Visualization of the 3D sample and post-processing of the displacement field was done using VTK [6].
This sample has also been visualized in the multi-walled Windows/Intel CAVE environment at the Cor-
nell Theory Center. The CAVE visualization allows for closer inspection of field quantities as well as
observation from within the sample.

U =k u k (1)

5 Discussion

The set of tools compiled for generating 2D polycrystal samples and conducting fatigue simulations
have previously been shown to be useful in investigating the initiation of fatigue cracks. Transitioning
and expanding these tools for use in 3D simulations requires consideration of not only extension of
current tools from 2D to 3D but also the computational resources necessarily by expanding to 3D. The
above example has shown that we can conduct a simple polycrystal simulation in 3D. It also points
out the need for considering efficiency in data storage and computational procedures. However, with the
exponentially growing computational power this simulation was able to be conducted in a relatively short

5
 Anthony R. Ingraffea, Erin Iesulauro, Ketan Dodhia, Paul A. Wawrzynek

Figure 4: The deformed shape and displacement contour

amount of time. This will stand as a benchmark with which to judge the feasibility and expectations of
more complex simulations.

6 Future Work

Transitioning current capabilities from 2D to 3D is currently in progress. This includes implementing 3D

cohesive surface elements and appropriate coupled cohesive zone models, inserting particles with a sta-
tistical distribution and meshing the particles, parallel mesh generation, implementing 3D plasticity, and
determining an appropriate non-linear parallel solver to handle the presence of plasticity and softening
cohesive zone models.

References

[1] E. Iesulauro, Decohesion of Grain Boundaries in Statistical Representations of Aluminum Poly-

crystals., Cornell University, (2002).

[2] K. Dohdia, Simulations of Crack Initiation in Aluminum Alloys with Inclusions, Cornell University,
(2002).

[3] S. Tvergaard, S. N. Hutchinson, S. N., “The relation between crack growth resistance and fracture
process parameters in elastic-plastic solids”, Journal of Mechanics and Physics of Solids, Vol. 40,
(1982), pp. 1377.

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 WCCM V, July 7–12, 2002, Vienna, Austria

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[4] S. A. Mitchell, S. Vavasis, “Quality Mesh Generation in Higher Dimensions”, SIAM Journal of
Computing, Vol. 29, (2000), pp. 1224-1370-1397.

[5] S. Balay, W. D.Gropp, L. C. McInnes, B. F. Smith, PETSc Users Manual, Argonne National Labo-
ratory, ANL-95/11-Revionson 2.1.1 (2001).

[6] W. Schroeder, K. Martin, B. Lorensen, The Visualization Toolkit, An Object-Oriented Approach to

3D Graphics, (1997), Prentice Hall