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

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

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 resul...

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Main Authors: 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
Format: Article
Language:English
Published: Elsevier 2024-12-01
Series:Nuclear Materials and Energy
Subjects:
La1-xMxB6 (M=Ba, Sr, Ca)
First principles
Work function
Mechanical properties
Thermodynamic properties
Online Access:http://www.sciencedirect.com/science/article/pii/S2352179124002369
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Summary: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.
ISSN:2352-1791

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