钨/石墨烷/钨第一壁材料缺陷与力学性能的第一性原理计算

doi:10.12066/j.issn.1007-2861.2240

Abstract

Abstract:

A Tokamak is a primary device used to obtain energy from controlledthermonuclear fusion. The first wall material inside the device isthe key to its stable operation. Tungsten metal is widely used as afirst wall material, but the helium atoms derived from the fusionreaction generate helium bubbles and point defects after they enterthe tungsten crystal, which critically affect the stability of thefirst wall material. Therefore, we designed for the first time atungsten/graphane/tungsten system as a first wall material. Resultsof first-principles calculations showed that the interface of thetungsten/graphane/tungsten system can capture helium atoms andvacancies as well as promote recombination between self-interstitialtungsten atoms and vacancies, thereby reducing the defect density ofthe tungsten metal. An elastic constant calculation showed that thepresence of a graphane layer could increase the Cauchy pressurevalue ($C'$) and anisotropy factor ($A$) of the tungsten metal,indicating that the ductility of the material was improved andcracks were not likely to occur. The mechanical modulus of thetungsten/graphane/tungsten material decreased under the sametemperature. Using the quasi-harmonic Debye model to calculate theGibbs free energy ($G^\ast$), heat capacity at constant volume($C_\mathrm V$), entropy ($S$), and other thermodynamic functionsshowed that the thermodynamic stability of thetungsten/graphane/tungsten material decreasedas compared with that of the pure tungsten metal.

Key words: tungsten, graphane, helium, point defects, first-principles calculation

CLC Number:

TL631.2

GUO Shun, ZHANG Zhaochun, XIE Yaoping, GUO Haibo. First-principles calculation of defects and mechanical properties of tungsten/graphane/tungsten as a first wall material[J]. Journal of Shanghai University（Natural Science Edition）, 2022, 28(2): 291-303.

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First-principles calculation of defects and mechanical properties of tungsten/graphane/tungsten as a first wall material

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