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Journal of Shanghai University >

2022 , Vol. 28 >Issue 2: 291 - 303

DOI: https://doi.org/10.12066/j.issn.1007-2861.2240

Research Articles

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

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  • School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China

Received date: 2020-05-10

  Online published: 2022-04-28

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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

Cite this article

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, 2022 , 28(2) : 291 -303 . DOI: 10.12066/j.issn.1007-2861.2240

References

[1] Hong B H. Optimal configuration of a Tokamak reactor with constraints moderately extrapolated from the ITER model[J]. Fusion Engineering and Design, 2019, 146: 647-650.
[2] Kaufmann M, Neu R. Tungsten as first wall material in fusion devices[J]. Fusion Engineering and Design, 2007, 82: 521-527.
[3] Philipps V. Tungsten as material for plasma-facing components in fusion devices[J]. Journal of Nuclear Materials, 2011, 415(1): S2-S9.
[4] Hu Z, Gierse N, Li C, et al. Laser induced ablation spectroscopy for in situ characterization of the first wall on EAST Tokamak[J]. Fusion Engineering and Design, 2018, 135: 95-101.
[5] Li N, Nastasi M, Misra A. Defect structures and hardening mechanisms in high dose helium ion implanted Cu and Cu/Nb multilayer thin films[J]. International Journal of Plasticity, 2012, 32/33: 1-16.
[6] Kim Y, Baek J, Kim S, et al. Radiation resistant vanadium-graphene nanolayered composite[J]. Scientific Reports, 2016, 6(1): 1-9.
[7] Kresse G. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set[J]. Physica Review B, 1996, 54(16): 11169-11186.
[8] Joubert G K. From ultrasoft pseudopotentials to the projector augmented-wave method[J]. Physical Review B, 1998, 59(3): 1758-1775.
[9] Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple[J]. Phys Rev Lett, 1996, 77(18): 3865-3868.
[10] Liu M, Tan M, Liu G, et al. The effects of modulation period, modulation ratio, and deposition temperature on microstructure and mechanical properties of W/ZrB$_{2}$ multilayers[J]. Science China-technological Sciences, 2010, 53: 2350-2354.
[11] Cha D J. Special points for Brillouin-zone integrations[J]. Physical Review B, 1976, 13(12): 5188-5192.
[12] Chen M, Roszell J, Scoullos K, et al. Effect of temperature on the desorption of lithium from molybdenum(110) surfaces: implications for fusion reactor first wall materials[J]. The Journal of Physical Chemistry B, 2016, 42(14): 6110-6119.
[13] Pumera M, Wong C H. Graphane and hydrogenated graphene[J]. Chem Soc Rev, 2013, 42(14): 5987-5995.
[14] Nagarajan V, Chandiramouli R. A novel approach for detection of NO$_2$ and SO$_2$ gas molecules using graphane nanosheet and nanotubes: a density functional application[J]. Diamond and Related Materials, 2018, 85: 53-62.
[15] Shin D, Roy S, Watkins T R, et al. Lattice mismatch modeling of aluminum alloys[J]. Computational Materials Science, 2017, 38: 149-159.
[16] Wang H Y, Zhang S, Li D J, et al. The simulation of adhesion, stability, electronic structure of W/ZrB$_2$ interface using first-principles[J]. Surface and Coatings Technology, 2013, 228: S583-S587.
[17] Sofo J Q, Chaudhari A S, Barber G D. Graphane: a two-dimensional hydrocarbon[J]. Physical Review B, 2007, 75(15): 153401.
[18] Luo Z Q, Yu T, Kim K J, et al. Thickness-dependent reversible hydrogenation of graphene layers[J]. ACS Nano, 2009, 3(7): 1781-1788.
[19] Parr R G, Yang W. Density functional approach to the frontier-electron theory of chemical reactivity[J]. Journal of the American Chemical Society, 1984, 106(14): 4049-4050.
[20] Mendez F, Gazquez J Z. Chemical reactivity of enolate ions: the local hard and soft acids and bases principle viewpoint[J]. Journal of the American Chemical Society, 1994, 116(20): 9298-9301.
[21] López P, Méndez F. Fukui function as a descriptor of the imidazolium protonated cation resonance hybrid structure[J]. Organic Letters, 2004, 6(11): 1781-1783.
[22] Arjhangmehr A, Feghhi S A H, Esfandiyarpour A, et al. An energetic and kinetic investigation of the role of different atomic grain boundaries in healing radiation damage in nickel[J]. Journal of Materials Science, 2015, 51(2): 1017-1031.
[23] Qin S Y, Jin S, Sun L, et al. Hydrogen assisted vacancy formation in tungsten: a first-principles investigation[J]. Journal of Nuclear Materials, 2015, 465: 135-141.
[24] Demkowicz M J, Bellon P, Wirth B D. Atomic-scale design of radiation-tolerant nanocomposites[J]. MRS Bulletin, 2010, 35: 992-998.
[25] Heinisch H L, Gao F, Kurtz R J. The effects of interfaces on radiation damage production in layered metal composites[J]. Journal of Nuclear Materials, 2014, 329/330/331/332/333: 924-928.
[26] Chen Y, Zhang X, Wang J. Radiation enhanced absorption of Frank loops by nanovoids in Cu[J]. The Minerals, Metals & Materials Society, 2015, 68: 235-241.
[27] Kashinath A, Misra A, Demkowicz M J. Stable storage of helium in nanoscale platelets at semicoherent interfaces[J]. Phys Rev Lett, 2013, 110(8): 086101.
[28] Mattesini M, Ahuja R, Johansson B. Cubic Hf$_{3}$N$_{4 }$ and Zr$_{3}$N$_{4}$: a class of hard materials[J]. Physical Review B, 2003, 68(18): 184108.
[29] Haynes C L, McFarland A D, Zhao L L, et al. Nanoparticle optics: the importance of radiative dipole coupling in two-dimensional nanoparticle arrays[J]. The Journal of Physical Chemistry B, 2003, 107(30): 7337-7342.
[30] Acikkalp E. Entransy analysis of irreversible heat pump using Newton and Dulong-Petit heat transfer laws and relations with its performance[J]. Energy Conversion and Management, 2014, 86: 792-800.
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