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

•Investigating the Mechanical, surface work function and Thermodynamic Properties of La1-xMxB6.•Potential Application as Neutral Beam Injection (NBI) System Electrode Materials.•Non-Linear Trends in Material Properties Variation. This study employs first-principles calculations to investigate the st...

Full description

Saved in:
Bibliographic Details
Published in:Nuclear materials and energy 2024-12, Vol.41, p.101813, Article 101813
Main Authors: Hu, Jun, Zhang, Xin, Xu, Yuhong, Lei, Guangjiu, Liu, Sanqiu, Tsumori, Katsuyoshi, Nakano, Haruhisa, Osakabe, Masaki, Isobe, Mitsutaka, Okamura, Shoichi, Shimizu, Akihiro, Ogawa, Kunihiro, Takahashi, Hiromi, Li, Heng, Cui, Zilin, Zhu, Yiqin, Li, Xiaolong, Zheng, Huaqing, Liu, Xiaoqiao, Geng, Shaofei, Chen, Xiaochang, Liu, Haifeng, Wang, Xianqu, Liu, Hai, Cheng, Jun, Tang, Changjian, team, CFQS
Format: Article
Language:English
Subjects:
First principles
La1-xMxB6 (M=Ba, Sr, Ca)
Mechanical properties
Thermodynamic properties
Work function
Citations: Items that this one cites
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:•Investigating the Mechanical, surface work function and Thermodynamic Properties of La1-xMxB6.•Potential Application as Neutral Beam Injection (NBI) System Electrode Materials.•Non-Linear Trends in Material Properties Variation. 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
2352-1791
DOI:10.1016/j.nme.2024.101813