Diffusion behavior of helium in titanium and the effect of grain boundaries revealed by molecular dynamics simulation

Cheng Gui-Jun¹, Fu Bao-Qin^{2, †,}, Hou Qing², Zhou Xiao-Song¹, Wang Jun²

The formation energy profile of local favorable sites and the excess ratio (χ = (d−d_perfect)/d_perfect) of interplanar spacing near the TB region as a function of the distance from TB. The sites with minimal formation energy are also shown in Fig. 6 (marked A, B, and C). The dashed line indicates the TB plane.