Towards understanding the carbon trapping mechanism in copper by investigating the carbon—vacancy interaction

We propose a vacancy trapping mechanism for carbon—vacancy (C—V) complex formation in copper (Cu) according to the first-principles calculations of the energetics and kinetics of C—V interaction. Vacancy reduces charge density in its vicinity to induce C nucleation. A monovacancy is capable of trapping as many as four C atoms to form CnV (n = 1, 2, 3, 4) complexes. A single C atom prefers to interact with neighboring Cu at a vacancy with a trapping energy of −0.21 eV With multiple C atoms added, they are preferred to bind with each other to form covalent-like bonds despite of the metallic Cu environment. For the CnV complexes, C2V is the major one due to its lowest average trapping energy (1.31 eV). Kinetically the formation of the CnV complexes can be ascribed to the vacancy mechanism due to the lower activation energy barrier and the larger diffusion coefficient of vacancy than those of the interstitial C.