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Chin. Phys. B, 2020, Vol. 29(1): 016601    DOI: 10.1088/1674-1056/ab593e

Beryllium carbide as diffusion barrier against Cu: First-principles study

Hua-Liang Cao(曹华亮)1, Xin-Lu Cheng(程新路)1,2, Hong Zhang(张红)1,2
1 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
2 College of Physics, Sichuan University, Chengdu 610065, China
Abstract  Beryllium carbide is used in inertial confinement fusion (ICF) capsule ablation material due to its low atomic number, low opacity, and high melting point properties. We used the method of climbing image nudged elastic band (CINEB) to calculate the diffusion barrier of copper atom in the crystal of beryllium and beryllium carbide. The diffusion barrier of copper atom in crystal beryllium is only 0.79 eV, and the barrier in beryllium carbide is larger than 2.85 eV. The three structures of beryllium carbide:anti-fluorite Be2C, Be2C-I, and Be2C-III have a good blocking effect to the diffusion of copper atom. Among them, the Be2C-III structure has the highest diffusion barrier of 6.09 eV. Our research can provide useful help for studying Cu diffusion barrier materials.
Keywords:  diffusion barrier      beryllium carbide      adsorption energy  
Received:  22 October 2019      Revised:  18 November 2019      Accepted manuscript online: 
PACS:  66.30.Ny (Chemical interdiffusion; diffusion barriers) (Defects, impurities, and diffusion) (Exchange-correlation functionals (in current density functional theory))  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11974253 and 11774248) and the National Key Technology Research and Development Program of the Ministry of Science and Technology of China (Grant No. 2017YFA0303600).
Corresponding Authors:  Hong Zhang     E-mail:

Cite this article: 

Hua-Liang Cao(曹华亮), Xin-Lu Cheng(程新路), Hong Zhang(张红) Beryllium carbide as diffusion barrier against Cu: First-principles study 2020 Chin. Phys. B 29 016601

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