About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Mechanical Behavior at the Nanoscale VII
|
Presentation Title |
D-35: Pyrough: A New Tool to Model Rough Samples in Atomistic and Finite Element Simulations |
Author(s) |
Hugo Iteney, Javier Gonzalez, Le Bourlot Christophe, Thomas Cornelius, Olivier Thomas, Jonathan Amodeo |
On-Site Speaker (Planned) |
Hugo Iteney |
Abstract Scope |
Surface roughness has a fundamental impact on the mechanical properties of materials as it plays a key role in several fields of applications including friction, lubrication, machining and polishing. In this study, we introduce Pyrough a new open-source tool developed to design rough virtual samples for atomistic simulations and finite-element modeling. From the main aspects of the targeted 3D sample (sample shape, crystal structure, etc.) and roughness parameters, a 3D mesh is processed based on the classical roughness theory. This first outcome generated as an .stl file compatible with most FEM programs. Pyrough being fully coupled with the Atomsk atomistic library, it optionally provides an atomic position file in the format of the user’s choice for molecular dynamics or DFT simulations. Several 3D shapes are currently available including classical particle shapes (cubes, spheres, Wulff-shapes), cylindrical or faceted wires, plates, thin films as well as grain boundaries. |
Proceedings Inclusion? |
Planned: |
Keywords |
Modeling and Simulation, Computational Materials Science & Engineering, |