Diffusion behavior of helium in titanium and the effect of grain boundaries revealed by molecular dynamics simulation
Cheng Gui-Jun1, Fu Bao-Qin2, †, , Hou Qing2, Zhou Xiao-Song1, Wang Jun2
       

Schematic representation of creation of simulation box with a GB. The lower grain (Grain 1) and the upper grain (Grain 2) with different crystallographic orientations (a1, b1, c1 and a2, b2, c2, respectively) are separated by the GB, which is the symmetrical plane denoted with the red layer. The top and bottom regions of the box are vacuums.