Nuclear Materials and Energy (Dec 2024)
Theoretical investigation of structural, electronic, mechanical, surface work function and thermodynamic properties of La1-xMxB6 (M = Ba, Sr, Ca) compounds: Potential plasma grid materials in N-NBI system
- Jun Hu,
- Xin Zhang,
- Yuhong Xu,
- Guangjiu Lei,
- Sanqiu Liu,
- Katsuyoshi Tsumori,
- Haruhisa Nakano,
- Masaki Osakabe,
- Mitsutaka Isobe,
- Shoichi Okamura,
- Akihiro Shimizu,
- Kunihiro Ogawa,
- Hiromi Takahashi,
- Heng Li,
- Zilin Cui,
- Yiqin Zhu,
- Xiaolong Li,
- Huaqing Zheng,
- Xiaoqiao Liu,
- Shaofei Geng,
- Xiaochang Chen,
- Haifeng Liu,
- Xianqu Wang,
- Hai Liu,
- Jun Cheng,
- Changjian Tang,
- CFQS team
Affiliations
- Jun Hu
- Institute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of China
- Xin Zhang
- Institute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of China; Corresponding authors.
- Yuhong Xu
- Institute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of China; Corresponding authors.
- Guangjiu Lei
- Southwestern Institute of Physics, Chengdu 610041, People's Republic of China
- Sanqiu Liu
- Jiangxi Province Key Laboratory of Fusion and Information Control, Department of Physics, Nanchang University, Nanchang 330031, People's Republic of China
- Katsuyoshi Tsumori
- National Institute for Fusion Science, Toki 5095259, Japan
- Haruhisa Nakano
- National Institute for Fusion Science, Toki 5095259, Japan
- Masaki Osakabe
- National Institute for Fusion Science, Toki 5095259, Japan
- Mitsutaka Isobe
- National Institute for Fusion Science, Toki 5095259, Japan
- Shoichi Okamura
- National Institute for Fusion Science, Toki 5095259, Japan
- Akihiro Shimizu
- National Institute for Fusion Science, Toki 5095259, Japan
- Kunihiro Ogawa
- National Institute for Fusion Science, Toki 5095259, Japan
- Hiromi Takahashi
- National Institute for Fusion Science, Toki 5095259, Japan
- Heng Li
- Institute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of China
- Zilin Cui
- Institute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of China
- Yiqin Zhu
- Institute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of China
- Xiaolong Li
- Institute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of China
- Huaqing Zheng
- Institute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of China
- Xiaoqiao Liu
- Institute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of China
- Shaofei Geng
- Southwestern Institute of Physics, Chengdu 610041, People's Republic of China
- Xiaochang Chen
- Jiangxi Province Key Laboratory of Fusion and Information Control, Department of Physics, Nanchang University, Nanchang 330031, People's Republic of China
- Haifeng Liu
- Institute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of China
- Xianqu Wang
- Institute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of China
- Hai Liu
- Institute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of China
- Jun Cheng
- Institute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of China
- Changjian Tang
- Institute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of China; School of Physical Science and Technology, Sichuan University, Chengdu 610041, People's Republic of China
- CFQS team
- Institute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of China; National Institute for Fusion Science, Toki 5095259, Japan
- Journal volume & issue
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Vol. 41
p. 101813
Abstract
This study employs first-principles calculations to investigate the structural, electronic, and mechanical properties of La1-xMxB6 (M = Ba, Sr, Ca), focusing on the surface work function, elastic constants, bulk modulus, shear modulus, Young’s modulus, Debye temperature, and melting point. The results indicate that doping generally leads to a reduction in the surface work function, with La0.375Ba0.625B6 achieving a work function as low as 1.27 eV. The influence of doping concentration on the mechanical properties and anisotropy is analyzed, revealing that La1-xMxB6 and La0.5Sr0.5B6 exhibit oscillatory changes related to the layered structure of the dopants. Brittleness is assessed through the B/G ratio and Poisson’s ratio. Thermodynamic analysis shows that the melting points of these compounds exceed 2000 K. These findings provide useful references for choosing cesium-free electrode materials applied for plasma-facing applications in neutral beam injection.
