对 La1-xMxB6（M = Ba、Sr、Ca）化合物的结构、电子、机械、表面功函数和热力学性质进行理论研究：N-NBI 系统中潜在的等离子体栅格材料

IF 2.3 2区物理与天体物理 Q1 NUCLEAR SCIENCE & TECHNOLOGY

Nuclear Materials and Energy Pub Date : 2024-11-12 DOI:10.1016/j.nme.2024.101813

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 , CFQS team

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引用次数: 0

摘要

本研究采用第一原理计算方法研究了 La1-xMxB6（M = Ba、Sr、Ca）的结构、电子和机械特性，重点是表面功函数、弹性常数、体积模量、剪切模量、杨氏模量、德拜温度和熔点。结果表明，掺杂通常会导致表面功函数降低，La0.375Ba0.625B6 的功函数低至 1.27 eV。分析了掺杂浓度对机械性能和各向异性的影响，发现 La1-xMxB6 和 La0.5Sr0.5B6 呈现出与掺杂剂层状结构有关的振荡变化。脆性通过 B/G 比和泊松比进行评估。热力学分析表明，这些化合物的熔点超过 2000 K。这些发现为选择应用于中性束注入等离子面的无铯电极材料提供了有用的参考。

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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 La_1-xM_xB₆ (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 La_0.375Ba_0.625B₆ 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 La_1-xM_xB₆ and La_0.5Sr_0.5B₆ 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.

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来源期刊

Nuclear Materials and Energy Materials Science-Materials Science (miscellaneous)

CiteScore

3.70

自引率

15.40%

发文量

175

审稿时长

20 weeks

期刊介绍： The open-access journal Nuclear Materials and Energy is devoted to the growing field of research for material application in the production of nuclear energy. Nuclear Materials and Energy publishes original research articles of up to 6 pages in length.