First-principles study on the mechanical properties and thermodynamic properties of Mo–Ta alloys

Xin ZHANG (张欣); Heng LI (李恒); Yuhong XU (许宇鸿); Qijun LIU (刘其军); Yangyang LIU (刘洋阳); Zilin CUI (崔子麟); Haifeng LIU (刘海峰); Xianqu WANG (王先驱); Jie HUANG (黄捷); Hai LIU (刘海); Jun CHENG (程钧); Ming LI (李明); Shaofei GENG (耿少飞); Changjian TANG (唐昌建); Guangjiu LEI (雷光玖)

doi:10.1088/2058-6272/ab78bc

Plasma Science and Technology > 2020 > 22(6): 65601-065601. > DOI: 10.1088/2058-6272/ab78bc

Xin ZHANG (张欣), Heng LI (李恒), Yuhong XU (许宇鸿), Qijun LIU (刘其军), Yangyang LIU (刘洋阳), Zilin CUI (崔子麟), Haifeng LIU (刘海峰), Xianqu WANG (王先驱), Jie HUANG (黄捷), Hai LIU (刘海), Jun CHENG (程钧), Ming LI (李明), Shaofei GENG (耿少飞), Changjian TANG (唐昌建), Guangjiu LEI (雷光玖). First-principles study on the mechanical properties and thermodynamic properties of Mo–Ta alloys[J]. Plasma Science and Technology, 2020, 22(6): 65601-065601. DOI: 10.1088/2058-6272/ab78bc

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First-principles study on the mechanical properties and thermodynamic properties of Mo–Ta alloys

¹ Institute of Fusion Science, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610031, People's Republic of China
² School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Chengdu 610031, People's Republic of China
³ Southwestern Institute of Physics, Chengdu 610041, People's Republic of China
⁴ School of Physical Science and Technology, Sichuan University, Chengdu 610065, People's Republic of China

Funds: This work was supported by National Natural Science Foundation of China (No.11820101004), the National Key R&D Program of China (2017YFE0300100, 2017YFE0301100).

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Received Date: September 27, 2019
Revised Date: February 19, 2020
Accepted Date: February 20, 2020

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Abstract

Abstract

The mechanical properties, thermodynamic properties and electronic structure of Mo_1−xTa_x (Mo–Ta) alloys (x = 0, 0.0625, 0.125, 0.25, 0.3125, 0.5 and 1) were calculated by using firstprinciples. The electronic structure of Mo–Ta alloys was analysed by the projected density of states (PDOS). The low temperature heat capacity was estimated by Fermi energy and Debye temperature. It is shown that the formation enthalpy will decrease with the increase of Ta content, and the cohesive energy will increase with the increase of the Ta content. On the other hand, the addition of Ta atoms will reduce the strength and improve the ductility of Mo–Ta alloys, the Debye temperature will decrease and the low temperature heat capacity will be improved with the increase of the Ta content. All these results will be useful for the research of new plasma grid (PG) materials, which is mainly used in neutral beam injection (NBI) systems to produce negative hydrogen ions.
- first principles calculations,
- Mo–Ta alloy,
- mechanical properties,
- thermodynamic

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References

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First-principles study on the mechanical properties and thermodynamic properties of Mo–Ta alloys