Computational Materials Engineering Lab Lab Activity 05

“ Performing 1D diffusion simulation using Dictra &

Thermocalc ”

1. Objective:
The objective was to recreate the diffusion of nickel in a Fe-Cr-Ni system at 1200 K.Through adjusting the
compositions and materials, we aimed to observe and analyze the process of nickel content diffusion over time.
This would help us gain insights into how materials behave and determine the timescale required for achieving
homogeneity.

2. Introduction:
The Diffusion Module (DICTRA) is, as the name implies, used for diffusion calculations. In this exam-
ple of a Fe-Cr-Ni diffusion couple with different nickel contents, we will calculate diffusion using dictra and
thermocalc.[1][2]

The diffusion couple consists of two foils of different materials in the same phase, Austenite (FCC), but with
different compositions. The two foils are joined together and kept at an elevated temperature of 1200 K.
[1][2]
The simulation is set up as a single region calculation with a step in the composition profile where the different
materials meet. The material on the left side is Fe-18Cr-8Ni and the material on the right side is Fe-18Cr-26Ni.
The thickness of each of the two foils is 50 micrometers. The Figure1 shows an illustration of the two foils
where the Ni content is indicated with a blue dotted line. [1][2]

Figure 1

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3. Procedure:
3.1. Add the Necessary Nodes and Define the Initial System:
On the home screen of Thermo-Calc, was clicked the Diffusion template to add the necessary activity nodes.
As shown in the Figure2.[1][2]

Figure 2

3.1.1. Select Databases and Elements:

In System Definer, databases and elements were chosen for diffusion simulation. In this case:
• The FEDEMO and MFEDEMO databases (Demo: Steels and Fe-alloys database package) were uti-
lized.
• The elements Fe, Cr, and Ni were selected from the periodic table.[1][2]
As shown in the figure3

Figure 3

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3.1.2. Select Phases:

Diffusion simulations could be time-consuming. To optimize, in the System Definer, was selecting only essen-
tial phases in the Phases and Phase Constitution tab.[1][2]
In this case:

• At a temperature of 1200 K, we calculated, and the material was fully austenitic (only FCC phase) at that
temperature. Therefore,all phases except FCC A1 were deselected

As shown in the figure4.

Figure 4

3.2. Set Conditions for the Diffusion Calculation:

The system definer was set, and the next step was to set the conditions for the diffusion calculation. This was
done in the Diffusion Calculator node.[1][2]

3.2.1. Select Units:

The composition unit was changed to mass percent, and the length unit was changed to micrometer. As shown
in the Figure5.[1][2]

Figure 5

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3.2.2. Select Geometry:

Since we wanted to calculate the diffusion in two foils, which had planar geometry, Planar geometry was
selected.[1][2]
As shown in the figure??.

Figure 6

3.2.3. Define a Region:

For diffusion simulations, at least one region needed to be defined containing at least one phase. For some cal-
culations, you might have wanted to create several regions, for example, moving phase boundary simulations.
Naming the regions was optional but could be useful when having more than one region. To add a new region,
the plus sign next to Region was clicked. In this example, a second region was not added. As shown in the
figure7.[1][2]

Figure 7

The region was named Austenite, and the width was set to 100 µm (1e-4 m) with 100 points. The type of
grid was changed to Double geometric, and the lower ratio was set to 0.95, while the upper ratio was set to
1.05. This was done to have a high number of grid points in the middle of the geometry. A preview of the grid
was shown in red right above the region, as seen in the Figure8 below.[1][2]

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Computational Materials Engineering Lab Lab Activity 05

Figure 8

3.2.4. Define the Composition Profile of the Region:

We simulated how the Ni content varied between the two metal sheets with different Ni concentrations.[1][2]

• Fe was selected as the dependent component, and the Cr content was set to be constant at 18 wt%.

• For Component Ni, Step was selected, and the composition was set from 8 to 26 wt% at 50 µm (5e-5 m).

As shown in the figure9.

Figure 9

This created a composition profile simulating two materials with different nickel compositions: one with
8 wt% nickel and another with 26 wt% nickel. The composition profile was displayed in the Visualizations
window. As shown in the figure10.[1][2]

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Computational Materials Engineering Lab Lab Activity 05

Figure 10

3.2.5. Set Boundary Conditions:

For this calculation, the default setting, which is a Closed system, was used.[1][2] As shown in the Figure11.

Figure 11

3.2.6. Set Thermal Profile:

For this calculation, Isothermal was selected, and the temperature was set to 1200 K. The simulation time was
set to 1e10 seconds. As shown in the Figure11.[1][2]

3.3. Run the Calculation and Visualize the Result:

The last step before running the calculation is to choose how you want to visualize the result, either with a plot
or a table. When using the Diffusion template, the default is that a Plot Renderer is added to the project tree.
If you want your results in a table, you can simply add a Table Renderer by right-clicking on the Diffusion
Calculator, then click Create New Successor ¿ Table Renderer As shown in the figure 12.[1][2]

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Figure 12

In DICTRA, set visualization time in Plot and Table Renderers; crucial it’s within simulation time for
calculated values. Use seconds, minutes, hours, or days.

• The X-axis unit was set to Micrometer.

• The unit was changed from seconds to minutes.

• The following times were added: 1.0, 60.0 (1 hr), 1440.0 (1 day), 10080.0 (1 week), 43800 (1 month),
525600 (1 year), 1051200 (2 years), 2629800 (5 years).

As shown in the figure13.

Figure 13

Click Perform at the bottom of the Plot Renderer window and see that the event log starts populating. When
the calculation is finished, the result will show in the Visualizations window. As shown in the figure 14.

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Figure 14

4. Result and Discussion:

In the plot, it is shown that when the diffusion couple is held at an elevated temperature (1200K) as shown in
the figure15.

Figure 15

When the diffusion couple is held at a higher temperature (1200K) for a longer period of time, the nickel
diffuses from the nickel-rich to the nickel-poor material, resulting in a composition gradient on both sides. It
is also demonstrated that it takes around 5 years for the diffusion pair to achieve homogeneous nickel content,
which means that the nickel content in both materials is the same.

5. Conclusion:
During the simulation it can be observed that at a temperature of 1200K, over a period of five years nickel
gradually moves from a material that’s rich in nickel to one that’s poor in nickel. This process leads to an

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equalization of the composition gradient resulting in homogeneity. When the duration is extended the diffusion
effect becomes more prominent which is crucial, for comprehending how materials behave in applications.

References

[1] ”Diffusion Module (DICTRA) Guide.” Thermo-Calc Software, [Accessed on 23 Sep,2023], https://
thermocalc.com/support/getting-started-guides/diffusion-module-dictra-guide/.

[2] ”Academia.” Thermo-Calc Software, [Accessed on 17 Sep,2023], https://thermocalc.com/

academia/.

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