Effect of oxygen penetration in silicon due to nano-indentation

This paper aims to explore the effect of O₂ on the nano-indentation of diamond cubic silicon using molecular dynamics simulation. Obtained with the aid of the Tersoff potential for Si–Si interactions and the Morse potential for all other interactions, the results show that on indentation, the O₂ molecule in the appropriate position and orientation dissociates into oxygen atoms, penetrates into the subsurface region and forms chemical bonds with silicon atoms. The penetration of oxygen atoms attracts silicon atoms, causing substantial disorder in the substrate.