Simulation of point defects and threshold displacements in pure Cu and a dilute Cu-Au alloy
PHYSICAL REVEW B VOLUME 48, NUBER 14 1 MAY 1993-11，-0001，（）：
The influence of solute atoms on point-defect properties and defect generation by radiation damage in alloys is known to be important, and hence it is desirable to understand their effect on the basic mecha- nisms involved. Most computer modeling of these phenomena has only considered pure metals, but as part of a project to investigate displacement cascades in alloys, we have simulated dilute solutions of gold (Au) in copper (Cu), treating this as a "model" for a heavy, oversized solute alloy system. In the present paper, modified many-body interatomic potentials for the Cu-Au system are described that are suitable for modeling high-energy atomic collisions. The properties of point defects in pure copper and the dilute alloy, including solute-defect binding energies, are presented. The oversized solute has a larger binding energy with an interstitial atom than with a vacancy. The displacement threshold energy, Ea, of a Cu atom and a Au atom in the copper matrix has been investigated as a function of primary recoil direction, and the difference between the two species is found to be substantial. Furthermore, the pres- ence of a Au solute has a significant effect on the formation of Frenkel pairs by the replacement- collision-sequence mechanism. These results are discussed in terms of the mass and size difference of Cu and Au atoms.
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