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

doi:10.1088/1674-1056/22/7/076104

Abstract 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 C_nV (n=1, 2, 3, 4) complexes. Single C atom prefers to interact with neighboring Cu at 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 C_nV complexes, C₂V is the major one due to its lowest average trapping energy (1.31 eV). Kinetically, the formation of the C_nV 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.

Keywords: carbon vacancy copper first-principles calculation

Received: 19 January 2013
Revised: 20 February 2013
Accepted manuscript online:

PACS:	61.82.Bg	(Metals and alloys)
	61.72.-y	(Defects and impurities in crystals; microstructure)
	66.30.J-	(Diffusion of impurities ?)

Fund: Project supported by the National Magnetic Confinement Fusion Program, China (Grant No. 2009GB106003).

Corresponding Authors: Zhou Hong-Bo
E-mail: hbzhou@buaa.edu.cn

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Zhou Hong-Bo (周洪波), Jin Shuo (金硕) Towards understanding carbon trapping mechanism in copper by investigating the carbon-vacancy interaction 2013 Chin. Phys. B 22 076104

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

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