Supersonic Motion of Atoms in an Octahedral Channel of fcc Copper

Abstract

In this work, the mass transfer along an octahedral channel in an fcc copper single crystal is studied for the first time using the method of molecular dynamics. It is found that the initial position of the bombarding atom, outside or inside the crystal, does not noticeably affect the dynamics of its motion. The higher the initial velocity of the bombarding atom, the deeper its penetration into the material. It is found out how the place of entry of the bombarding atom into the channel affects its further dynamics. The greatest penetration depth and the smallest dissipation of kinetic energy occurs when the atom moves exactly in the center of the octahedral channel. The deviation of the bombarding atom from the center of the channel leads to the appearance of other velocity components perpendicular to the initial velocity vector and to an increase in its energy dissipation. Nevertheless, the motion of an atom along the channel is observed even when the entry point deviates from the center of the channel by up to 0.5 Å. The dissipated kinetic energy spent on the excitation of the atoms forming the octahedral channel is nearly proportional to the deviation from the center of the channel. At sufficiently high initial velocities of the bombarding atom, supersonic crowdions are formed, moving along the close-packed direction ⟨1¯10⟩, which is perpendicular to the direction of the channel. The results obtained are useful for understanding the mechanism of mass transfer during ion implantation and similar experimental techniques.