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

doi:10.1088/1674-1056/ab593e

中国物理B ›› 2020, Vol. 29 ›› Issue (1): 16601-016601.doi: 10.1088/1674-1056/ab593e

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

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

Hua-Liang Cao(曹华亮), Xin-Lu Cheng(程新路), Hong Zhang(张红)

1 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
2 College of Physics, Sichuan University, Chengdu 610065, China

收稿日期:2019-10-22 修回日期:2019-11-18 出版日期:2020-01-05 发布日期:2020-01-05
通讯作者: Hong Zhang E-mail:hongzhang@scu.edu.cn
基金资助:
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).

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

Received:2019-10-22 Revised:2019-11-18 Online:2020-01-05 Published:2020-01-05
Contact: Hong Zhang E-mail:hongzhang@scu.edu.cn
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: diffusion barrier, beryllium carbide, adsorption energy

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.

Key words: diffusion barrier, beryllium carbide, adsorption energy

中图分类号: (Chemical interdiffusion; diffusion barriers)

66.30.Ny

67.80.dj (Defects, impurities, and diffusion) 31.15.eg (Exchange-correlation functionals (in current density functional theory))

曹华亮, 程新路, 张红. Beryllium carbide as diffusion barrier against Cu: First-principles study[J]. 中国物理B, 2020, 29(1): 16601-016601.

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[J]. Chin. Phys. B, 2020, 29(1): 16601-016601.

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

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

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