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Research Article | Open Access

Repelling effects of Mg on diffusion of He atoms towards surface in SiC: Irradiation and annealing experiments combined with first-principles calculations

Min Liua, Qiqi Lia, Jun Huib( ), Yongfeng Yana, Renduo Liuc, Biao Wanga,b( )
Sino-French Institute of Nuclear Engineering and Technology, Sun Yat-sen University, Zhuhai 519082, China
School of Materials Science and Engineering, Dongguan University of Technology, Dongguan 523000, China
Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China
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Graphical Abstract

Abstract

In this study, the effects of Mg on the formation of He bubbles and diffusion behavior of He atoms in cubic silicon carbide (3C–SiC) were investigated by irradiation and annealing experiments as well as first-principles calculations. TEM results indicated that two damage bands were formed in He&Mg irradiated SiC. During annealing, Mg could prevent He atoms from diffusing to the surface, resulting in the formation of the He bubbles in the deeper areas far from Mg-implanted regions, which is helpful in avoiding surface blisters. First-principles calculations were then performed to explore the effects of Mg on the He behavior in SiC. The solution energy, binding energy charge density, bond length, and crystal orbital Hamiltonian population of these elements were calculated to identify their states. The results suggested that the binding capacity between He and Mg was weak, and Mg could increase the diffusion energy barrier of He. Ab initio molecular dynamics (AIMD) simulation showed that Mg could make He in a high-energy unstable state, and force He atom to move toward the vacancy away from Mg, which explains the experimental results.

Keywords

SiCirradiationHe bubblesMgab initio molecular dynamics (AIMD)

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References

[1]
Bolt H, Barabash V, Krauss W, et al. Materials for the plasma-facing components of fusion reactors. J Nucl Mater 2004, 329–333: 66–73.
Crossref Google Scholar
[2]
Rieth M, Dudarev SL, Gonzalez de Vicente SM, et al. Recent progress in research on tungsten materials for nuclear fusion applications in Europe. J Nucl Mater 2013, 432: 482–500.
Crossref Google Scholar
[3]
Hildebrandt D, Duebner A. Thermal response of structured and contaminated carbon surfaces to heat pulses. J Nucl Mater 2007, 363–365: 1221–1225.
Crossref Google Scholar
[4]
Luo LM, Zhao ZH, Yao G, et al. Recent progress on preparation routes and performance evaluation of ODS/CDS-W alloys for plasma facing materials in fusion devices. J Nucl Mater 2021, 548: 152857.
Crossref Google Scholar
[5]
Hino T, Hirohata Y, Yamauchi Y, et al. Plasma material interaction studies on low activation materials used for plasma facing or blanket component. J Nucl Mater 2004, 329–333: 673–677.
Crossref Google Scholar
[6]
Sun JJ, You YW, Xu YC, et al. Interaction of irradiation-induced point defects with transmutants (H, He, Li, Be, B, Mg, Al and P) in 3C–SiC ceramics. J Eur Ceram Soc 2020, 40: 5196–5204.
Crossref Google Scholar
[7]
Liu M, Yang XM, Gao YT, et al. Investigation of the damage behavior in CVD SiC irradiated with 70 keV He ions by NEXAFS, Raman and TEM. J Eur Ceram Soc 2017, 37: 1253–1259.
Crossref Google Scholar
[8]
Liu GW, Zhang XZ, Yang J, et al. Recent advances in joining of SiC-based materials (monolithic SiC and SiCf/SiC composites): Joining processes, joint strength, and interfacial behavior. J Adv Ceram 2019, 8: 19–38.
Crossref Google Scholar
[9]
Snead LL, Nozawa T, Ferraris M, et al. Silicon carbide composites as fusion power reactor structural materials. J Nucl Mater 2011, 417: 330–339.
Crossref Google Scholar
[10]
Raffray AR, Jones R, Aiello G, et al. Design and material issues for high performance SiCf/SiC-based fusion power cores. Fusion Eng Des 2001, 55: 55–95.
Crossref Google Scholar
[11]
Sawan ME, Katoh Y, Snead LL. Transmutation of silicon carbide in fusion nuclear environment. J Nucl Mater 2013, 442: S370–S375.
Crossref Google Scholar
[12]
Harrison RW, Ebert S, Hinks JA, et al. Damage microstructure evolution of helium ion irradiated SiC under fusion relevant temperatures. J Eur Ceram Soc 2018, 38: 3718–3726.
Crossref Google Scholar
[13]
Li BS, Sen HS, Daghbouj N, et al. Thermal behavior of iron in 6H–SiC: Influence of He-induced defects. Scripta Mater 2022, 218: 114805.
Crossref Google Scholar
[14]
Hu SY, Setyawan W, Van Ginhoven RM, et al. Thermodynamic and kinetic properties of intrinsic defects and Mg transmutants in 3C–SiC determined by density functional theory. J Nucl Mater 2014, 448: 121–128.
Crossref Google Scholar
[15]
Xin XT, Bao WC, Wang XG, et al. Reduced He ion irradiation damage in ZrC-based high-entropy ceramics. J Adv Ceram 2023, 12: 916–929.
Crossref Google Scholar
[16]
Liu M, Gong HF, Liu WG, et al. Effects of He on the recrystallization and Mg diffusion in Mg ion implanted CVD-SiC. J Nucl Mater 2021, 545: 152747.
Crossref Google Scholar
[17]
Doyle P, Sun KC, Snead L, et al. The effects of neutron and ionizing irradiation on the aqueous corrosion of SiC. J Nucl Mater 2020, 536: 152190.
Crossref Google Scholar
[18]
Liu M, Yan YF, Zhu ZB, et al. Microstructural evolution, swelling and hardening of CVD-SiC induced by He ions irradiation at 650 ℃. Ceram Int 2023, 49: 1880–1887.
Crossref Google Scholar
[19]
Yang SB, Nakagawa Y, Kondo M, et al. Anisotropic defect distribution in He+-irradiated 4H-SiC: Effect of stress on defect distribution. Acta Mater 2021, 211: 116845.
Crossref Google Scholar
[20]
Clay BT, Donnelly SE, Greaves G. Observations of He platelets during He ion irradiation in 3C SiC. J Nucl Mater 2022, 559: 153426.
Crossref Google Scholar
[21]
Yamauchi Y, Hirohata Y, Hino T. Blister formation and erosion due to blister fracture of SiC or Si. J Nucl Mater 2003, 313–316: 408–412.
Crossref Google Scholar
[22]
Zenobia SJ, Radel RF, Cipiti BB, et al. High temperature surface effects of He+ implantation in ICF fusion first wall materials. J Nucl Mater 2009, 389: 213–220.
Crossref Google Scholar
[23]
Gavarini S, Baillet J, Millard-Pinard N, et al. Effects of helium irradiation on fine grained β-SiC synthesized by spark plasma sintering. J Eur Ceram Soc 2020, 40: 1–11.
Crossref Google Scholar
[24]
Jiang WL, Jung HJ, Kovarik L, et al. Magnesium behavior and structural defects in Mg+ ion implanted silicon carbide. J Nucl Mater 2015, 458: 146–155.
Crossref Google Scholar
[25]
Jiang WL, Spurgeon SR, Liu J, et al. Precipitates and voids in cubic silicon carbide implanted with 25Mg+ ions. J Nucl Mater 2018, 498: 321–331.
Crossref Google Scholar
[26]
Lu XK, Chen XY, Feng YJ, et al. Atomic-scale simulations of ideal strength and deformation mechanism in β-SiC under H/He irradiation. Ceram Int 2019, 45: 6125–6134.
Crossref Google Scholar
[27]
Li ZM, Zhang LM, Jiang WL, et al. Hardness variation in nanocrystalline SiC irradiated with heavy ions. Ceram Int 2022, 48: 17846–17851.
Crossref Google Scholar
[28]
Lu XK, Xin TY, Zhang Q, et al. Decentral distribution of helium in β-SiC: Studied by density functional theory. Nucl Mater Energy 2017, 13: 35–41.
Crossref Google Scholar
[29]
Zhao SQ, Ran G, Guo YJ, et al. Study on the mechanism of helium platelets formation at low temperatures in SiC from the perspective of atomic diffusion. J Nucl Mater 2020, 542: 152507.
Crossref Google Scholar
[30]
Sun JJ, Li BS, You YW, et al. The stability of vacancy clusters and their effect on helium behaviors in 3C–SiC. J Nucl Mater 2018, 503: 271–278.
Crossref Google Scholar
[31]
Pujar VV, Cawley JD. Computer simulations of diffraction effects due to stacking faults in β-SiC: II, experimental verification. J Am Ceram Soc 2001, 84: 2645–2651.
Crossref Google Scholar
[32]
Weber WJ, Wang LM. The temperature dependence of ion-beam-induced amorphization in β-SiC. Nucl Instrum Meth B 1996, 106: 298–302.
Crossref Google Scholar
[33]
Ziegler JF, Ziegler MD, Biersack JP. SRIM—The stopping and range of ions in matter (2010). Nucl Instrum Meth B 2010, 268: 1818–1823.
Crossref Google Scholar
[34]
Devanathan R, Weber WJ. Displacement energy surface in 3C and 6H SiC. J Nucl Mater 2000, 278: 258–265.
Crossref Google Scholar
[35]
Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 1996, 54: 11169–11186.
Crossref Google Scholar
[36]
Hui J, Zhang BL, Liu T, et al. Effects of impurity elements on SiC grain boundary stability and corrosion. Nucl Sci Tech 2021, 32: 125.
Crossref Google Scholar
[37]
Eddin AC, Pizzagalli L. First principles calculation of noble gas atoms properties in 3C–SiC. J Nucl Mater 2012, 429: 329–334.
Crossref Google Scholar
[38]
Blöchl PE. Projector augmented-wave method. Phys Rev B 1994, 50: 17953–17979.
Crossref Google Scholar
[39]
Perdew JP, Chevary JA, Vosko SH, et al. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys Rev B 1992, 46: 6671–6687.
Crossref Google Scholar
[40]
Liu JC, Luo LL, Xiao H, et al. Metal affinity of support dictates sintering of gold catalysts. J Am Chem Soc 2022, 144: 20601–20609.
Crossref Google Scholar
[41]
Malcıoğlu OB, Bockstedte M. Self-metalation of a free-base porphyrin on a metal oxide surface mediated by extended defects: Insight from ab initio molecular dynamics simulations. Surf Sci 2022, 723: 122101.
Crossref Google Scholar
[42]
Charaf Eddin A, Lucas G, Beaufort MF, et al. DFT calculation of the stability and mobility of noble gas atoms in silicon. Comput Mater Sci 2009, 44: 1030–1033.
Crossref Google Scholar
[43]
Scheiber D, Prabitz K, Romaner L, et al. The influence of alloying on Zn liquid metal embrittlement in steels. Acta Mater 2020, 195: 750–760.
Crossref Google Scholar
[44]
Hu XX, Koyanagi T, Zhao JT, et al. Microstructural evolution of 3C–SiC exposed to simultaneous neutron irradiation and helium implantation. J Nucl Mater 2018, 509: 366–376.
Crossref Google Scholar
[45]
Kondo S, Park KH, Katoh Y, et al. High temperature ion-irradiation effects on microstructural evolution in β-SiC. Fusion Sci Technol 2003, 44: 181–185.
Crossref Google Scholar
[46]
Cheng W, Ying MJ, Zhang FS, et al. Density functional study on helium and hydrogen interstitials in silicon carbide. Nucl Instrum Meth B 2011, 269: 2067–2074.
Crossref Google Scholar
[47]
Kim JH, Kwon YD, Yonathan P, et al. The energetics of helium and hydrogen atoms in β-SiC: An ab initio approach. J Mater Sci 2009, 44: 1828–1833.
Crossref Google Scholar
[48]
Hui J, Zhang XY, Liu T, et al. First-principles calculation of twin boundary energy and strength/embrittlement in hexagonal close-packed titanium. Mater Des 2022, 213: 110331.
Crossref Google Scholar
[49]
Hui J, Wang B, Chen JP, et al. Elemental segregation inhibits hydrogen embrittlement in aluminium alloys. Adv Powder Mater 2023, 2: 100099.
Crossref Google Scholar
[50]
Maintz S, Deringer VL, Tchougréeff AL, et al. LOBSTER: A tool to extract chemical bonding from plane-wave based DFT. J Comput Chem 2016, 37: 1030–1035.
Crossref Google Scholar
[51]
Dronskowski R, Bloechl PE. Crystal orbital Hamilton populations (COHP): Energy-resolved visualization of chemical bonding in solids based on density-functional calculations. J Phys Chem 1993, 97: 8617–8624.
Crossref Google Scholar
[52]
Deringer VL, Tchougréeff AL, Dronskowski R. Crystal orbital Hamilton population (COHP) analysis as projected from plane-wave basis sets. J Phys Chem A 2011, 115: 5461–5466.
Crossref Google Scholar
[53]
Hui J, Liu WG, Wang B. Theoretical study of the effects of alloying elements on Cu nanotwins. Sci China Phys Mech Astron 2020, 63: 104612.
Crossref Google Scholar
[54]
Li JP, Meng SH, Niu JH, et al. Electronic structures and optical properties of monoclinic ZrO2 studied by first-principles local density approximation +U approach. J Adv Ceram 2017, 6: 43–49.
Crossref Google Scholar
[55]
Peng R, Lu YC, Zhang Q, et al. Amelioration of sintering and multi-frequency dielectric properties of Mg3B2O6: A mechanism study of nickel substitution using DFT calculation. J Adv Ceram 2021, 10: 1398–1407.
Crossref Google Scholar
[56]
Liu DB, Shi BL, Geng LY, et al. High-entropy rare-earth zirconate ceramics with low thermal conductivity for advanced thermal-barrier coatings. J Adv Ceram 2022, 11: 961–973.
Crossref Google Scholar
[57]
Liu YC, Chu KL, Zhou Y, et al. Discovery of orthorhombic perovskite oxides with low thermal conductivity by first-principles calculations. J Adv Ceram 2022, 11: 1596–1603.
Crossref Google Scholar
[58]
Zhang L, Hu ZH, Huang JT, et al. Experimental and DFT studies of flower-like Ni-doped Mo2C on carbon fiber paper: A highly efficient and robust HER electrocatalyst modulated by Ni(NO3)2 concentration. J Adv Ceram 2022, 11: 1294–1306.
Crossref Google Scholar
[59]
Ni N, Zhang HC, Zhou YC. Electronic structure, bonding characteristics, and mechanical behaviors of a new family of Si-containing damage-tolerant MAB phases M5SiB2 (M = IVB–VIB transition metals). J Adv Ceram 2022, 11: 1626–1640.
Crossref Google Scholar
[60]
Hui J, Liu M, Li QQ, et al. The suppression of He bubble growth in Ni–Mo–Cr alloy by yttrium doping: Irradiation experiment combined with the first-principles calculation. Scripta Mater 2023, 226: 115270.
Crossref Google Scholar
[61]
Zhao H, Chakraborty P, Ponge D, et al. Hydrogen trapping and embrittlement in high-strength Al alloys. Nature 2022, 602: 437–441.
Crossref Google Scholar
[62]
He C, Li ZQ, Chen HW, et al. Unusual solute segregation phenomenon in coherent twin boundaries. Nat Commun 2021, 12: 722.
Crossref Google Scholar
[63]
Shen Q, Zhou W, Ran G, et al. Evolution of helium bubbles and discs in irradiated 6H–SiC during post-implantation annealing. Materials 2017, 10: 101.
Crossref Google Scholar
[64]
Bockstedte M, Mattausch A, Pankratov O. Ab initiostudy of the migration of intrinsic defects in 3C–SiC. Phys Rev B 2003, 68: 205201.
Crossref Google Scholar
[65]
Oliviero E, Beaufort MF, Barbot JF, et al. Helium implantation defects in SiC: A thermal helium desorption spectrometry investigation. J Appl Phys 2003, 93: 231–238.
Crossref Google Scholar
Journal of Advanced Ceramics
Volume 12 Issue 12,
December 2023
Pages 2284-2299
DOI: 10.26599/JAC.2023.9220820
Cite this article:
Liu M, Li Q, Hui J, et al. Repelling effects of Mg on diffusion of He atoms towards surface in SiC: Irradiation and annealing experiments combined with first-principles calculations. Journal of Advanced Ceramics, 2023, 12(12): 2284-2299. https://doi.org/10.26599/JAC.2023.9220820

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Received: 20 July 2023
Revised: 28 September 2023
Accepted: 18 October 2023
Published: 29 December 2023
© The Author(s) 2023.

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