Project Multiscale

Modeling: elastic and

fracture properties of
solids

FLAMANT Ambroise, KIM Jérémy, MONJO Michel

In materials science, the study of the relationship between the microstructure of materials and their
macroscopic properties is crucial. Our project focuses on the multi-scale modelling and simulation of
a two-dimensional material, concentrating specifically on its elastic and fracture properties. This
study is rewarding because it bridges the gap between the atomic scale, where materials have a
discrete nature, and the engineering scale, where continuum mechanics mainly apply.

Our aim is to explore the elastic and fracture properties of a 2D honeycomb structure. By introducing
and analyzing a crack in this network, we will investigate the complex interaction between material
geometry and mechanical stresses (figure 1). This approach will enable
us to understand the fracture mechanics of these materials in a more
comprehensive way.

The project involves constructing a honeycomb network, introducing a

crack and studying the fracture mechanics using MATLAB simulations. In
particular, the aim is to calculate the fracture toughness and energy and
to understand the effect of the discretization of the lattice at the atomic
scale on these properties.

Firstly, we have constructed the honeycomb lattice with a length = 26

and a width = 24. This is the model on which we will be working.
Here we have the plot of the honeycomb lattice. (figure 2)

Figure 1: fracture within a slab

Honeycomb lattices are

known for their efficiency in
material use while providing
high structural strength,
making them relevant for
studying fracture mechanics.

By plotting the lattice, we not

only ensure that the structure
has been correctly generated
but also gain a clearer
understanding of the
geometric configuration.

Figure 2: Structure of the honeycomb lattice

This visual representation is vital for analyzing the material's behavior under stress and for identifying
areas of interest for further study, such as potential sites for crack initiation and propagation.

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Elastic and fracture properties of solids
For this reason, a horizontal straight crack is introduced from the left-handed side, in the middle of
the lattice with the crack-point coordinates at X0=0 and Y0=0.
The careful placement and representation of this crack are crucial, as it will significantly impact the
subsequent analysis of stress distribution and fracture propagation in the lattice.
Here the lattice with the crack point at (0,0). (figure 3)

Figure 3: Lattice with the crack point at (0,0)

Continuing the project, we focused on the intricate task of precisely locating the crack tip and its
adjacent nodes within a 2D honeycomb lattice structure.
Initially, we meticulously calculated the x and y coordinates (XNODES and YNODES) for all nodes in
the lattice. This step is crucial for establishing a detailed geometric map of the lattice, which is
essential for accurate modeling of the crack propagation.
For the x and y coordinates (XNODES and YNODES) of all nodes we obtain the following values:

Figure 4: Value of XNODES for all nodes Figure 5: Value of YNODES for all nodes

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Elastic and fracture properties of solids
The choice of the origin (0,0) point in our coordinate system plays a crucial role in determining the
signs of the coordinates. Because the origin is placed in the center of the lattice, nodes on one side
will have positive coordinates, while those on the other side will have negative coordinates.
This first step is crucial for establishing a detailed geometric map of the lattice, which is essential for
accurate modeling of the crack propagation.

Secondly, we identified the specific coordinates of Node A, a critical point marking one end of the
bond set to break (AB bond), located at the crack tip. Similarly, we determined the coordinates for
Node B, the other end of the AB bond.
Here’s the value with the first line corresponding to the XNODE_A and YNODE_A, the second line is
for the Node B (respectively XNODE_B and YNODE_B)

XNODES YNODE
S
A
B

What we can notice is that XNODE_A and XNODE_B are small and YNODE_B is the opposite of
YNODE_A.
So we can write:
XNODE_A ~ 0 YNODE_A = 0,5

XNODE_B ~ 0 YNODE_B =-0,5

To enhance our analysis, we converted these Cartesian coordinates into their complex number
representations, denoted as ZNODE_A and ZNODE_B .
In complex number representation, the position of a point in the 2D plane is given by z=x+iy, where i
is the imaginary unit.
This transformation into complex plane coordinates offers a more nuanced view of the lattice
geometry, which is beneficial for certain theoretical calculations and simulations.

ZNODE_A ZNODE_B

(Comment: ZNODE_A = -ZNODE_B)

After calculating the positions of A and B, we'll plot these points on the lattice diagram to visually
confirm their locations.
By doing that, it will provide to us a clear and immediate understanding of the spatial relationship
between the crack tip and the rest of the lattice structure.

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Elastic and fracture properties of solids
So, you can see below the point A and B on the same figure drawn in the figure 6

Figure 6: Node A and Node B in the lattice

Finally, utilizing the breakdown condition of the AB bond, we proceeded to deduce the fracture
toughness Kc given by the following formula.
This calculation, rooted in the precise locations of Nodes A and B, underlines the interconnectedness
between microscopic structural details and the macroscopic mechanical properties of the material

The value of the fracture toughness is shown as the following value:

MPa M1/2

In the engineering scale, the voltage field (which is equivalent to the displacement field in mechanic)
is written as:

with φ𝑛 (𝑟, 𝜃) = 𝑟n/2 𝑠𝑖𝑛 (𝑛θ/2) = φ𝑛 (𝑧) where 𝑟, 𝜃 are the

polar coordinates and 𝑧 = 𝑟𝑒𝑖θ

In fact, due to the mis-match problem between the continuum-level scale and the lattice discreteness
at atomic scale, the focus is on determining the true crack-tip position within the lattice structure.
This involves calculating the mis-positioning (denoted as d) using the MATLAB function
compute_misdisplacement.

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Elastic and fracture properties of solids
For that, the initial consideration is based on the equilibrium condition of the Node A (Nmax=1).
The results display is shown as below:

We will now recalculate the fracture toughness (Kc) by considering the corrected crack-tip position,
factoring in the mis-positioning (d) obtained previously. This recalibration is crucial because it aligns
the fracture mechanics analysis more closely with the actual physical behavior of the lattice structure,
especially at the atomic scale where traditional continuum mechanics may not fully capture the
complexities of the material.

The new fracture toughness is defined by the following formula:

This step involves modifying the previous

equation used to calculate Kc by incorporating the
mis-positioning d. The inclusion of d is expected
to provide a more accurate representation of the
stress intensity near the crack tip, thereby yielding
a more realistic calculation of the fracture toughness.

The result that is displayed is the following:

MPa M1/2

The increase in KC from 1.0233 to 1.3988 when accounting for the mispositioning of the crack tip
highlights the sensitivity of fracture mechanics calculations to the exact positioning of the crack. This
suggests that even small inaccuracies in modeling the crack tip can lead to significant differences in
the predicted fracture toughness. It might have been based on a simplified model where the crack tip
positioning was not accurately represented. By including the mispositioning factor, our model
became more realistic, reflecting a more accurate scenario of how cracks behave in real materials.
This refinement led to a higher value of 1.3988 for KC, which likely represents a more realistic
measure of the material's resistance to crack propagation

Now we will calculate the fracture energy Γ by using Irwin’s formula.

Fracture energy is a fundamental property in the study of material strength and fracture mechanics.
It's a measure of how much energy is absorbed by the material before it fractures.
The formula which is provided for fracture energy is Γ = 𝐾𝑐²/𝐸. This is derived from Irwin's approach
to fracture mechanics.
In this formula:
- Γ (Gamma) represents the fracture energy.
- Kc is the fracture toughness, a measure of a material's resistance to fracture when a crack is
present.
- 𝐸 = 2/ √3 is the Young's modulus, a measure of the stiffness of a material.

The value of the fracture toughness have been calculate previously and the Young’s modulus is given.
So the fracture energy corresponds to the following value :

J/m²

The mispositioning d obtained previously is an approximation only since it involves the fulfillment of
Kirshoff laws at a single point A. Actually, this assumption can be released by imposing Kirshoff laws

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Elastic and fracture properties of solids
to an arbitrary number of nodes.
So, we considered a larger set of nodes, specifically 100 nodes (Nmax=100), to gain a more
comprehensive understanding of the spatial distribution and its effects on the lattice integrity.
Utilizing the MATLAB function compute_misdisplacement (NODES,ELEMS,Nmax), we
calculated 100 distinct values of mis-positioning (d), each corresponding to a different number of
considered nodes, ranging from 1 to 100.

Figure 7: Values of mis-positioning (d) ranging from 1 to 100

This extensive data provided a granular view of how the mis-positioning varies with the increasing
number of nodes, reflecting the complexity of the lattice's stress distribution.

Subsequently, for each of these 100 mis-positioning values, we recalculated the fracture toughness
(Kc), employing the modified formula that incorporates the shift in the crack-tip position by d. This
iterative calculation allowed us to observe the dynamic relationship between the mis-positioning of
the crack tip and the resulting fracture toughness of the lattice.

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Elastic and fracture properties of solids
 Figure 8: The value of 𝐾𝐶 corresponding to each value of mis-positioning:

By recalculating the fracture toughness (Kc) for each of the 100 mis-positioning values, we've
employed a robust and dynamic approach to understand how the positioning of the crack tip affects
the material's fracture toughness. This iterative process, adjusting the crack-tip position by each value
of d, allows for a comprehensive analysis of how small changes in the lattice structure can impact its
overall mechanical properties

Furthermore, we graphically represented this relationship by plotting Kc as a function of d, providing

a visual depiction of how the fracture toughness is influenced by the varying degrees of mis-
positioning.

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Elastic and fracture properties of solids
 Figure 9: Kc as a function of d

We observe a linear curve between the fracture toughness and the mis-positioning meaning that
there is a proportional relationship between these two variables in our model.
The linear relationship indicates that as the mis-positioning d increases, Kc also increases in a
predictable, linear manner. This implies a straightforward dependency of the material's fracture
toughness on the accuracy of the crack tip positioning.
So, the linearity of the curve emphasizes the sensitivity of the fracture toughness to the mis-
positioning of the crack tip. It shows that even small changes in the crack tip position can have a
predictable and consistent impact on the calculated value of KC.

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Elastic and fracture properties of solids
Additionally, we plotted Kc against the number of nodes considered, offering another perspective on
the correlation between the lattice's structural complexity and its mechanical properties.

Figure 10 : Kc against the number of nodes considered.

In this curve, we observe an increase of the fracture toughness for a small interval of nodes
considered, then there is a decrease until it becomes constant.
The initial increase in KC as more nodes are considered might indicate that incorporating more nodes
initially leads to a more accurate representation of the stress distribution and crack tip behavior. This
phase likely reflects the model capturing more of the relevant physics as it includes more details of
the material's microstructure.
After reaching a peak, the decrease in KC might indicate a transition point in the model where
additional nodes start to introduce complexities or interactions that were not initially captured. This
could be due to various factors, such as non-linear interactions between nodes, local stress
concentrations, or other microstructural effects that only become significant when a certain number
of nodes are included.
Finally, the leveling off or constant value of Kc after a certain number of nodes suggests that the
model has reached a state where adding more nodes no longer significantly changes the overall
behavior captured by the model. This plateau might indicate that the model has captured the
essential features of the material's response and that further refinement in terms of adding more
nodes doesn't provide additional insight.

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Elastic and fracture properties of solids
The results from these analyses were revealing. They underscored the significance of considering
multiple nodes to accurately assess the mechanical behavior of the lattice, particularly in terms of
fracture toughness and stability. This comprehensive approach, moving beyond a single-node
analysis, provided a more realistic and detailed understanding of the lattice behavior under stress. It
also highlighted the intricate interplay between the lattice's geometric configuration and its
mechanical response, essential for the accurate prediction and analysis of fracture mechanics in
complex materials.

In one of the documents that was provide, it delves into the relationship between the crystal lattice
structure and fracture toughness. Indeed, it particularly emphasizes the significance of aligning the
continuum displacement field at the engineering scale with the discrete nature of solids at the atomic
scale. This is directly applicable to your project, which involves analyzing a 2D honeycomb lattice and
its fracture mechanics.

In conclusion, this project has explored the intricate relationship between microstructural features,
such as crack positioning in a honeycomb lattice, and macroscopic properties like fracture toughness.
The iterative methodology of recalculating fracture toughness with varying crack-tip mis-positioning
values has highlighted the material's sensitivity to geometric changes, providing valuable insights into
fracture mechanics.
This project underscores the importance of multiscale modeling in understanding material behavior,
particularly in complex lattice structures. Future exploration could focus on different lattice
geometries, the impact of varying material properties, and the application of these findings in real-
world material design. The integration of more advanced computational techniques and the
exploration of experimental validation could also be fruitful avenues.

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Elastic and fracture properties of solids