First Principles Study on Interstitial Oxygen in Titanium and TiFe

摘要

The interstitial atoms in titanium and ferrotitanium are very important to their mechanical properties. In particular, oxygens in titanium and its alloys play a critical role in determining the materials' properties. Although oxygen diffusions in commercially pure titanium have been studied intensively with experiments and calculations, the effect of interface and intermetallic compounds on diffusions was not fully understood. Here, we propose an atomic model of the coherent atomic interface between Ti and TiFe. With this model boundary, the activation energy of oxygen diffusion is discussed in titanium, ferrotitanium and their interface.