中国物理B ›› 2013, Vol. 22 ›› Issue (7): 76104-076104.doi: 10.1088/1674-1056/22/7/076104

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

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

周洪波, 金硕   

  1. Department of Physics, Beihang University, Beijing 100191, China
  • 收稿日期:2013-01-19 修回日期:2013-02-20 出版日期:2013-06-01 发布日期:2013-06-01
  • 基金资助:
    Project supported by the National Magnetic Confinement Fusion Program, China (Grant No. 2009GB106003).

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

Zhou Hong-Bo (周洪波), Jin Shuo (金硕)   

  1. Department of Physics, Beihang University, Beijing 100191, China
  • Received:2013-01-19 Revised:2013-02-20 Online:2013-06-01 Published:2013-06-01
  • Contact: Zhou Hong-Bo E-mail:hbzhou@buaa.edu.cn
  • Supported by:
    Project supported by the National Magnetic Confinement Fusion Program, China (Grant No. 2009GB106003).

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摘要： 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. 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 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.

关键词: carbon, vacancy, copper, first-principles calculation

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 CnV (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 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.

Key words: carbon, vacancy, copper, first-principles calculation

中图分类号:  (Metals and alloys)

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