Molecular Dynamics simulation study of contact mechanics of Titanium sphere indented on Hydroxyapatite plane taking into account effect of interfacial chemical reaction

Abstract

This study aims at revealing influence of interfacial chemical process on deformation behavior of Titanium (Ti) sphere during contact process on to Hydroxyapatite (HAp) at nanoscale. It í motivated by the need to clarify the mechanism of wear debris generation which will be of great significance in many fields, especially medical application. Here, we simulated indentation process of Ti sphere onto basal plane of HAp based on Molecular Dynamics (MD) simulation which is modelled atomic chemical interaction by reactive force field. Based on atomic charge balance, adhesion between Ti and HAp is explained chemically. The tensile deformation of Ti due to adhesive as well as complexity of interfacial reaction and its effect in material properties emphasize importance of chemical factor in mechanical process at nanoscale.