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lang/en/docs/tutorials/materials/specific/interface-3d-3d-copper-cristobalite.md
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# YAML header | ||
render_macros: true | ||
--- | ||
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# Interfaces between 3D Materials: Copper and Cristobalite | ||
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## Introduction | ||
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This tutorial demonstrates the process of creating interfaces between 3D materials, specifically copper (Cu) and cristobalite (SiO<sub>2</sub>), based on the work presented in the following manuscript, where the electronic properties of Cu-SiO<sub>2</sub> interfaces are studied. | ||
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!!!note "Manuscript" | ||
**Shan, T.-R., Devine, B. D., Phillpot, S. R., & Sinnott, S. B.** | ||
"Molecular dynamics study of the adhesion of Cu/SiO2interfaces using a variable-charge interatomic potential." | ||
Physical Review B, 83(11). | ||
[DOI: 10.1103/PhysRevB.83.115327](https://doi.org/10.1103/PhysRevB.83.115327) | ||
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We use the [Materials Designer](../../../materials-designer/overview.md) to create interfaces between Cu and Cristobalite with different termination pairs. | ||
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The FIG. 1. shows the interfaces with different terminations between Cu and Cristobalite. | ||
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![Copper on Cristobalite](/images/tutorials/materials/interfaces/interface_3d_3d_copper_cristobalite/0-figure-from-manuscript.webp "Copper on Cristobalite, FIG. 1") | ||
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## 1. Load and Preview Materials | ||
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Navigate to [Materials Designer](../../../materials-designer/overview.md) and import copper and cristobalite materials from the [Standata](../../../materials-designer/header-menu/input-output/standata-import.md). | ||
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Then use the [JupyterLite](../../../jupyterlite/overview.md) environment to create the target structures. | ||
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## 2. Create Interface Between Copper and Cristobalite | ||
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### 2.1 Launch JupyterLite Session | ||
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Select the "Advanced > [JupyterLite Transformation](../../../materials-designer/header-menu/advanced/jupyterlite-dialog.md)" menu item to launch the JupyterLite environment. | ||
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![JupyterLite Dialog](/images/jupyterlite/md-advanced-jl.webp "JupyterLite Dialog") | ||
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### 2.2 Open and Modify the Notebook | ||
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Select the input materials with the first being the substrate (SiO₂) and the second being the film (Cu). | ||
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Open the `create_interface_with_min_strain_zsl.ipynb` notebook and modify the parameters as follows: | ||
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- Miller indices of both materials: `(0, 0, 1)` -- as mentioned in the publication. | ||
- Thickness of both materials: `3` (in atomic layers, will resolve to 6 layers for Cu and 9 layers for SiO₂, as mentioned in the publication) | ||
- Distance between materials: `2.4` Å (to achieve Cu-O bond of ~2.4 Å, as stated in the publication's results) | ||
- Interface vacuum: `18.0` Å (as mentioned in the publication) | ||
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Let's set MAX_AREA to `150` Ų to allow for a larger search area for the superlattice search algorithm. | ||
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`TERMINATION_PAIR_INDEX` will be set to `0` to get interface with `Cu/Si` termination and `1` to get `Cu/O` termination. Terminations for the interfaces can be viewed further down in the notebook. | ||
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Adjust the "1.1. Set up slab parameters" cell as shown: | ||
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```python | ||
# Enable interactive selection of terminations via UI prompt | ||
IS_TERMINATIONS_SELECTION_INTERACTIVE = False | ||
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FILM_INDEX = 1 # Index in the list of materials, to access as materials[FILM_INDEX] | ||
FILM_MILLER_INDICES = (0, 0, 1) | ||
FILM_THICKNESS = 3 # in atomic layers | ||
FILM_VACUUM = 0.0 # in angstroms | ||
FILM_XY_SUPERCELL_MATRIX = [[1, 0], [0, 1]] | ||
FILM_USE_ORTHOGONAL_Z = True | ||
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SUBSTRATE_INDEX = 0 | ||
SUBSTRATE_MILLER_INDICES = (0, 0, 1) | ||
SUBSTRATE_THICKNESS = 3 # in atomic layers | ||
SUBSTRATE_VACUUM = 0.0 # in angstroms | ||
SUBSTRATE_XY_SUPERCELL_MATRIX = [[1, 0], [0, 1]] | ||
SUBSTRATE_USE_ORTHOGONAL_Z = True | ||
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# Maximum area for the superlattice search algorithm | ||
MAX_AREA = 150 # in Angstrom^2 | ||
# Set the termination pair indices | ||
TERMINATION_PAIR_INDEX = 0 | ||
INTERFACE_DISTANCE = 2.4 # in Angstrom | ||
INTERFACE_VACUUM = 18.0 # in Angstrom | ||
``` | ||
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![Notebook setup](/images/tutorials/materials/interfaces/interface_3d_3d_copper_cristobalite/2-jl-setup-notebook.webp "Notebook setup") | ||
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### 2.3. Run the Notebook | ||
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After setting the parameters, run the notebook to create the interface between Cu and SiO₂. | ||
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![Run All](/images/jupyterlite/run-all.webp "Run All") | ||
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### 2.4. View Results and shift the layers | ||
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The generation might take some time. | ||
After that, the user can pass the material to the Materials Designer for further analysis. | ||
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Interface between Copper and Cristobalite with the specified parameters is shown below. | ||
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![Cu/SiO2 Interface](/images/tutorials/materials/interfaces/interface_3d_3d_copper_cristobalite/3-jl-result-preview.webp "Cu/SiO2 Interface") | ||
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## 3. Pass the Material to Materials Designer | ||
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The user can pass the material with the interface in the current Materials Designer environment and save it. | ||
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![Final Material](/images/tutorials/materials/interfaces/interface_3d_3d_copper_cristobalite/5-wave-result.webp "Cu/SiO2 Interface") | ||
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Or the user can [save or download](../../../materials-designer/header-menu/input-output.md) the material in Material JSON format or POSCAR format. | ||
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## Interactive JupyterLite Notebook | ||
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The interactive JupyterLite notebook for creating interfaces between Copper and Cristobalite is embedded below. To run the notebook, click on the "Run All" button. | ||
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{% with origin_url=config.extra.jupyterlite.origin_url %} | ||
{% with notebooks_path_root=config.extra.jupyterlite.notebooks_path_root %} | ||
{% with notebook_name='specific_examples/interface_3d_3d_copper_cristobalite.ipynb' %} | ||
{% include 'jupyterlite_embed.html' %} | ||
{% endwith %} | ||
{% endwith %} | ||
{% endwith %} | ||
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## References | ||
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1. Shan, T.-R., Devine, B. D., Phillpot, S. R., & Sinnott, S. B. (2011). | ||
Molecular dynamics study of the adhesion of Cu/SiO2interfaces using a variable-charge interatomic potential. Physical Review B, 83(11). | ||
[DOI: 10.1103/PhysRevB.83.115327](https://doi.org/10.1103/PhysRevB.83.115327) | ||
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## Tags | ||
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`3D`, `copper`, `cristobalite`, `interface`, `termination`, `SiO2`, `Cu` |