Multiscale Modeling and Simulation Platform for Materials and Life Sciences

J-OCTA

Multiscale Modeling and Simulation Platform for Materials and Life Sciences

J-OCTA

Simulation
Molecular Dynamics
Friction
Wear
Tribology

Nanotribology (Abrasive wear, Nanofabrication)

This example of Full-Atomistic Molecular Dynamics (FAMD) analysis focuses on nanoscale wear and processing phenomena (nanotribology). It reproduces the abrasive wear process in which sapphire (single-crystal alumina) is pressed and scraped against an iron surface. An EAM potential was used for iron, and a potential based on first-principles calculations was used between iron and sapphire. The analysis visualized the formation of scratch marks on the iron surface, with potential applications in fields such as nanomachining and chemical mechanical polishing (CMP).
Use Cases Highlights
  • Nanoscale friction, wear, and machining using Full-Atomistic MD

Nanoscale friction, wear, and processing analyzed by Full-Atomistic MD

The process of sapphire being pressed against and scraping an iron surface at the nanoscale is shown. The left panel shows the initial stage, and the right panel shows an intermediate stage with evident scratch marks formed on the iron surface.

Nanoscale grinding process of an iron surface by sapphire (left: initial stage, right: intermediate stage)
Reference
[1] J. Molecular Liquids 335, 116154, (2021)
[2] Applied Surface Sci., 509, 144676, (2020)
[3] Applied Surface Sci., 616, 156549, (2023)
[4] What you need to know when using molecular modeling and simulation for materials design (https://www.j-octa.com/about-j-octa/006.html)
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