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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| Language: | English |
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Elsevier
2024-12-01
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| Series: | Nuclear Materials and Energy |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352179124002369 |
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| author | 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 |
| author_facet | 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 |
| author_sort | Jun Hu |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-48cffb59b25d492f90327498584b3ad4 |
| institution | Kabale University |
| issn | 2352-1791 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Nuclear Materials and Energy |
| spelling | doaj-art-48cffb59b25d492f90327498584b3ad42024-12-21T04:28:30ZengElsevierNuclear Materials and Energy2352-17912024-12-0141101813Theoretical 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 systemJun Hu0Xin Zhang1Yuhong Xu2Guangjiu Lei3Sanqiu Liu4Katsuyoshi Tsumori5Haruhisa Nakano6Masaki Osakabe7Mitsutaka Isobe8Shoichi Okamura9Akihiro Shimizu10Kunihiro Ogawa11Hiromi Takahashi12Heng Li13Zilin Cui14Yiqin Zhu15Xiaolong Li16Huaqing Zheng17Xiaoqiao Liu18Shaofei Geng19Xiaochang Chen20Haifeng Liu21Xianqu Wang22Hai Liu23Jun Cheng24Changjian Tang25CFQS team26Institute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of ChinaInstitute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of China; Corresponding authors.Institute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of China; Corresponding authors.Southwestern Institute of Physics, Chengdu 610041, People's Republic of ChinaJiangxi Province Key Laboratory of Fusion and Information Control, Department of Physics, Nanchang University, Nanchang 330031, People's Republic of ChinaNational Institute for Fusion Science, Toki 5095259, JapanNational Institute for Fusion Science, Toki 5095259, JapanNational Institute for Fusion Science, Toki 5095259, JapanNational Institute for Fusion Science, Toki 5095259, JapanNational Institute for Fusion Science, Toki 5095259, JapanNational Institute for Fusion Science, Toki 5095259, JapanNational Institute for Fusion Science, Toki 5095259, JapanNational Institute for Fusion Science, Toki 5095259, JapanInstitute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of ChinaInstitute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of ChinaInstitute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of ChinaInstitute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of ChinaInstitute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of ChinaInstitute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of ChinaSouthwestern Institute of Physics, Chengdu 610041, People's Republic of ChinaJiangxi Province Key Laboratory of Fusion and Information Control, Department of Physics, Nanchang University, Nanchang 330031, People's Republic of ChinaInstitute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of ChinaInstitute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of ChinaInstitute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of ChinaInstitute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610041, People's Republic of ChinaInstitute 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 ChinaInstitute 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, JapanThis 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.http://www.sciencedirect.com/science/article/pii/S2352179124002369La1-xMxB6 (M=Ba, Sr, Ca)First principlesWork functionMechanical propertiesThermodynamic properties |
| spellingShingle | 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 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 Nuclear Materials and Energy La1-xMxB6 (M=Ba, Sr, Ca) First principles Work function Mechanical properties Thermodynamic properties |
| title | 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 |
| title_full | 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 |
| title_fullStr | 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 |
| title_full_unstemmed | 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 |
| title_short | 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 |
| title_sort | 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 |
| topic | La1-xMxB6 (M=Ba, Sr, Ca) First principles Work function Mechanical properties Thermodynamic properties |
| url | http://www.sciencedirect.com/science/article/pii/S2352179124002369 |
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