Interaction of C with vacancy in W: A first-principles study |
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| Authors: | Yue-Lin Liu Hong-Bo Zhou Ying Zhang Guang-Hong Lu Guang-Nan Luo |
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| Affiliation: | 1. School of Mechanical Engineering, Hebei University of Technology, Tianjin 300132, China;2. Tianjin Key Laboratory of Materials Laminating Fabrication and Interface Control Technology, Tianjin 300132, China;3. School of Physics & Nuclear Energy Engineering, Beihang University, Beijing 100191, China;4. Central Iron and Steel Research Institute, Beijing 100081, China;1. School of Mechanical Engineering, Hebei University of Technology, Tianjin 300132, China;2. Tianjin Key Laboratory of Materials Laminating Fabrication and Interface Control Technology, Tianjin 300132, China;3. School of Physics, Beihang University, Beijing 100191, China;4. Beijing Key Laboratory of Advanced Nuclear Materials & Physics, Beijing 100191, China;1. School of Materials Science and Engineering, Tsinghua University, Beijing 100084, PR China;2. School of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham B15 2TT, UK;3. DIFFER-Dutch Institute for Fundamental Energy Research, De Zaale 20, AJ Eindhoven 5612, the Netherlands;4. School of Physics, Beihang University, Beijing, 100191, PR China |
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| Abstract: | We provide a vacancy trapping mechanism of C in W by investigating structure, stability, and diffusion properties of C in W using a first-principles method. C easily bonds onto the internal-surface of vacancy. A monovacancy is capable of trapping as many as 4 C atoms to form CnV (n = 1, 2, 3, 4) complexes. Single C atom prefers to interact with neighboring W at vacancy with the trapping energy of ?1.93 eV. With the C atoms added, both of them are preferred to bind with each other to form covalent-like bond despite the metallic W environment. For the CnV complexes, C2V is the major one due to its largest average trapping energy (?1.97 eV). Kinetically, formation of the CnV complexes can be ascribed to the interstitial mechanism due to the lower activation energy barrier of 1.46 eV for the interstitial C than 1.66 eV for the vacancy. |
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