Molecular Dynamics Simulation of Nanoscale Abrasive Wear of Polycrystalline Silicon

In this work, molecular dynamics simulations of the nanoscratching of polycrystalline and singlecrystalline silicon substrates using a single-crystal diamond tool are conducted to investigate the grain size effect on the nanoscale wear process of polycrystalline silicon. We find that for a constant indentation depth, both the average normal force and friction force are much larger for single-crystalline silicon compared to polycrystalline silicon. It is also found that, for the polycrystalline substrates, both the average normal force and friction force increase with increasing grain size. However, the friction coefficient decreases with increasing grain size, and is the smallest for single-crystalline silicon. We also find that the quantity of wear atoms increases nonlinearly with the average normal load, inconsistent with Archard’s law. The quantity of wear atoms is smaller for polycrystalline substrates with a larger average grain size. The grain size effect in the nanoscale wear can be attributed to the fact that grain boundaries contribute to the plastic deformation of polycrystalline silicon.