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

被引：0

作者：

Hu, Jun ^{[1
]}

Zhang, Xin ^{[1
]}

Xu, Yuhong ^{[1
]}

Lei, Guangjiu ^{[2
]}

Liu, Sanqiu ^{[3
]}

Tsumori, Katsuyoshi ^{[4
]}

Nakano, Haruhisa ^{[4
]}

Osakabe, Masaki ^{[4
]}

Isobe, Mitsutaka ^{[4
]}

Okamura, Shoichi ^{[4
]}

Shimizu, Akihiro ^{[4
]}

Ogawa, Kunihiro ^{[4
]}

Takahashi, Hiromi ^{[4
]}

Li, Heng ^{[1
]}

Cui, Zilin ^{[1
]}

Zhu, Yiqin ^{[1
]}

Li, Xiaolong ^{[1
]}

Zheng, Huaqing ^{[1
]}

Liu, Xiaoqiao ^{[1
]}

Geng, Shaofei ^{[2
]}

Chen, Xiaochang ^{[3
]}

Liu, Haifeng ^{[1
]}

Wang, Xianqu ^{[1
]}

Liu, Hai ^{[1
]}

Cheng, Jun ^{[1
]}

Tang, Changjian ^{[1
,5
]}

机构：

[1] Southwest Jiaotong Univ, Inst Fus Sci, Sch Phys Sci & Technol, Chengdu 610041, Peoples R China

[2] Southwestern Inst Phys, Chengdu 610041, Peoples R China

[3] Nanchang Univ, Dept Phys, Jiangxi Prov Key Lab Fus & Informat Control, Nanchang 330031, Peoples R China

[4] Natl Inst Fus Sci, Toki 5095259, Japan

[5] Sichuan Univ, Sch Phys Sci & Technol, Chengdu 610041, Peoples R China

来源：

NUCLEAR MATERIALS AND ENERGY | 2024年 / 41卷

关键词：

La 1-x M x B 6 (M =Ba; Sr; Ca); First principles; Work function; Mechanical properties; Thermodynamic properties; CRYSTAL-STRUCTURES; THERMAL-STABILITY; ELASTIC-CONSTANTS; 1ST-PRINCIPLES; HYDROGEN;

D O I：

10.1016/j.nme.2024.101813

中图分类号：

TL [原子能技术]; O571 [原子核物理学];

学科分类号：

0827 ; 082701 ;

摘要：

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.

引用

页数：9