Research Papers

Sputtering of Graphite by Hydrogen Isotopes in the Fusion Environment: A Molecular Dynamics Simulation Study

[+] Author and Article Information
Qiang Zhao, Yang Li, Zheng Zhang

Beijing Key Laboratory of Passive Safety
Technology for Nuclear Energy,
North China Electric Power University,
Beijing 102206, China

Xiaoping Ouyang

Beijing Key Laboratory of Passive Safety
Technology for Nuclear Energy,
North China Electric Power University,
Beijing 102206, China;
Northwest Institute of Nuclear Technology,
Xi'an 710024, Shaanxi, China

Manuscript received October 31, 2017; final manuscript received May 25, 2018; published online September 10, 2018. Assoc. Editor: Dmitry Paramonov.

ASME J of Nuclear Rad Sci 4(4), 041022 (Sep 10, 2018) (4 pages) Paper No: NERS-17-1279; doi: 10.1115/1.4040495 History: Received October 31, 2017; Revised May 25, 2018

The sputtering of graphite due to the bombardment of hydrogen isotopes is crucial to successfully using graphite in the fusion environment. In this work, we use molecular dynamics to simulate the sputtering using the large-scale atomic/molecular massively parallel simulator (lammps). The calculation results show that the peak values of the sputtering yield are between 25 eV and 50 eV. When the incident energy is greater than the energy corresponding to the peak value, a lower carbon sputtering yield is obtained. The temperature that is most likely to sputter is approximately 800 K for hydrogen, deuterium, and tritium. Below the 800 K, the sputtering yields increase with temperature. By contrast, above the 800 K, the yields decrease with increasing temperature. Under the same temperature and incident energy, the sputtering rate of tritium is greater than that of deuterium, which in turn is greater than that of hydrogen. When the incident energy is 25 eV, the sputtering yield at 300 K increases below an incident angle at 30 deg and remains steady after that.

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Miyahara, A. , and Tanabe, T. , 1988, “ Graphite as Plasma Facing Material,” J. Nucl. Mater., 155, pp. 49–57. [CrossRef]
Pimenta, M. , Dresselhaus, G. , Dresselhaus, M. S. , Cancado, L. , Jorio, A. , and Saito, R. , 2007, “ Studying Disorder in Graphite-Based Systems by Raman Spectroscopy,” Phys. Chem. Chem. Phys., 9(11), pp. 1276–1290. [CrossRef] [PubMed]
Linke, J. , Escourbiac, F. , Mazul, I. , Nygren, R. , Rödig, M. , Schlosser, J. , and Suzuki, S. , 2007, “ High Heat Flux Testing of Plasma Facing Materials and Components–Status and Perspectives for ITER Related Activities,” J. Nucl. Mater., 367, pp. 1422–1431. [CrossRef]
Küppers, J. , 1995, “ The Hydrogen Surface Chemistry of Carbon as a Plasma Facing Material,” Surf. Sci. Rep., 22(7–8), pp. 249–321. [CrossRef]
Kim, H. , Noh, S. , Kweon, J. , and Lee, C. E. , 2013, “ Influence of Irradiation With Low-Energy Helium Ions on Graphite and Tungsten for Fusion Applications,” J. Korean Phys. Soc., 63(7), pp. 1422–1426. [CrossRef]
Ferro, Y. , Jelea, A. , Marinelli, F. , Brosset, C. , and Allouche, A. , 2005, “ Density Functional Theory and Molecular Dynamic Studies of Hydrogen Interaction With Plasma-Facing Graphite Surfaces and the Impact of Boron Doping,” J. Nucl. Mater., 337, pp. 897–901. [CrossRef]
Kim, H. , Lee, S. , Ohn, Y. , Noh, S. , Kweon, J. , Park, J. , Lee, C. E. , Woo, H.-J. , Park, S.-J. , and Chung, K.-S. , 2012, “ Damage in Graphite Tiles Irradiated With Helium Plasmas,” J. Korean Phys. Soc., 61(5), pp. 832–834. [CrossRef]
Wright, P. , Davis, J. , Macaulay-Newcombe, R. , Hamilton, C. , and Haasz, A. , 2003, “ Chemical Erosion of DIII-D Divertor Tile Specimens,” J. Nucl. Mater., 313, pp. 158–162. [CrossRef]
Yang, S. J. , Choe, J.-M. , Jin, Y.-G. , Lim, S.-T. , Lee, K. , Kim, Y. S. , Choi, S. , Park, S.-J. , Hwang, Y. , Kim, G.-H. , and Park, C. R. , 2012, “ Influence of H+ Ion Irradiation on the Surface and Microstructural Changes of a Nuclear Graphite,” Fusion Eng. Des., 87(4), pp. 344–351. [CrossRef]
Shimada, M. , Costley, A. , Federici, G. , Ioki, K. , Kukushkin, A. , Mukhovatov, V. , Polevoi, A. , and Sugihara, M. , 2005, “ Overview of Goals and Performance of ITER and Strategy for Plasma-Wall Interaction Investigation,” J. Nucl. Mater., 337, pp. 808–815. [CrossRef]
Yoshida, M. , Tanabe, T. , Ohno, N. , Yoshimi, M. , and Takamura, S. , 2009, “ High Temperature Irradiation Damage of Carbon Materials Studies by Laser Raman Spectroscopy,” J. Nucl. Mater., 386, pp. 841–843. [CrossRef]
Hino, T. , and Yamashina, T. , 1993, “ Review on Plasma Facing Materials and Suitable Divertor Configuration of a Fusion Experimental Reactor,” Mater. Trans., JIM, 34(11), pp. 1106–1110. [CrossRef]
Patil, Y. , Khirwadkar, S. , Belsare, S. , Swamy, R. , Khan, M. , Tripathi, S. , and Bhope, K. , 2015, “ R&D on Divertor Plasma Facing Components at the Institute for Plasma Research,” Nukleonika, 60(2), pp. 285–288. [CrossRef]
Vietzke, E. , Wada, M. , and Hennes, M. , 1999, “ Reflection and Adsorption of Deuterium Atoms and Molecules on Graphite,” J. Nucl. Mater., 266, pp. 324–329. [CrossRef]
Atsumi, H. , 2002, “ Hydrogen Bulk Retention in Graphite and Kinetics of Diffusion,” J. Nucl. Mater., 307, pp. 1466–1470. [CrossRef]
Ito, A. , and Nakamura, H. , 2007, 2008, “ Hydrogen Isotope Sputtering of Graphite by Molecular Dynamics Simulation,” Thin Solid Films, 516(19), pp. 6553–6559.
Andersen, H. H. , and Bay, H. L. , 1981, “ Sputtering Yield Measurements,” Sputtering by Particle Bombardment I, Springer, Berlin, pp. 145–218.
Roth, J. , Vietzke, E. , and Haasz, A. , 1991, “ Erosion of Graphite Due to Particle Impact,” Atomic and Plasma-Material Interaction Data for Fusion, Vol. 1, International Atomic Energy Agency, Vienna, Austria, p. 63.
Goebel, D. , Bohdansky, J. , Conn, R. , Hirooka, Y. , LaBombard, B. , Leung, W. , Nygren, R. , Roth, J. , and Tynan, G. , 1988, “ Erosion of Graphite by High Flux Hydrogen Plasma Bombardment,” Nucl. Fusion, 28(6), p. 1041. [CrossRef]
Baskes, M. , Brice, D. , Heifetz, D. , Dylla, H. , Wilson, K. , Doyle, B. , Wampler, W. , and Cecchi, J. , 1984, “ Tritium Inventory and Permeation in TFTR,” J. Nucl. Mater., 128, pp. 629–635. [CrossRef]
Takeguchi, Y. , Kyo, M. , Uesugi, Y. , Tanaka, Y. , and Masuzaki, S. , 2009, “ Erosion and Dust Formation of Graphite Materials Under Low-Energy and High-Flux Atomic Hydrogen Irradiation,” Phys. Scr., 2009(T138), p. 014056. [CrossRef]
Liang, J. , Mayer, M. , Roth, J. , Balden, M. , and Eckstein, W. , 2007, “ Hydrogen Isotopic Effects on the Chemical Erosion of Graphite Induced by Ion Irradiation,” J. Nucl. Mater., 363, pp. 184–189. [CrossRef]
Hopf, C. , and Jacob, W. , 2005, “ Bombardment of Graphite With Hydrogen Isotopes: A Model for the Energy Dependence of the Chemical Sputtering Yield,” J. Nucl. Mater., 342(1–3), pp. 141–147. [CrossRef]
Brenner, D. W. , Shenderova, O. A. , Harrison, J. A. , Stuart, S. J. , Ni, B. , and Sinnott, S. B. , 2002, “ A Second-Generation Reactive Empirical Bond Order (REBO) Potential Energy Expression for Hydrocarbons,” J. Phys.: Condens. Matter, 14(4), p. 783. [CrossRef]
Ito, A. , Wang, Y. , Irle, S. , Morokuma, K. , and Nakamura, H. , 2009, “ Molecular Dynamics Simulation of Hydrogen Atom Sputtering on the Surface of Graphite With Defect and Edge,” J. Nucl. Mater., 390, pp. 183–187. [CrossRef]
Petucci, J. , LeBlond, C. , Karimi, M. , and Vidali, G. , 2013, “ Diffusion, Adsorption, and Desorption of Molecular Hydrogen on Graphene and in Graphite,” J. Chem. Phys., 139(4), p. 044706. [CrossRef] [PubMed]
Marian, J. , Zepeda-Ruiz, L. , Gilmer, G. H. , Bringa, E. M. , and Rognlien, T. , 2006, “ Simulations of Carbon Sputtering in Amorphous Hydrogenated Samples,” Phys. Scr., 2006(T124), p. 65. [CrossRef]
Stuart, S. J. , Tutein, A. B. , and Harrison, J. A. , 2000, “ A Reactive Potential for Hydrocarbons With Intermolecular Interactions,” J. Chem. Phys., 112(14), pp. 6472–6486. [CrossRef]
Crowell, A. , 1954, “ Approximate Method of Evaluating Lattice Sums of r−n for Graphite,” J. Chem. Phys., 22(8), pp. 1397–1399. [CrossRef]
Balden, M. , and Roth, J. , 2000, “ New Weight-Loss Measurements of the Chemical Erosion Yields of Carbon Materials Under Hydrogen Ion Bombardment,” J. Nucl. Mater., 280(1), pp. 39–44. [CrossRef]
Ziegler, J. F. , 2004, “ SRIM-2003,” Nucl. Instrum. Methods Phys. Res. Sect. B, 219, pp. 1027–1036. [CrossRef]
Liu, J. , Wang, C. , Liang, T. , and Lai, W. , 2016, “ Interaction of Boron With Graphite: A van der Waals Density Functional Study,” Appl. Surf. Sci., 379, pp. 402–410. [CrossRef]
Yamashiro, M. , and Hamaguchi, S. , 2010, “ Molecular Dynamics Simulation Study on Sputtering of Graphite or Amorphous Carbon by Low-Energy Hydrogen or Its Isotope Ion Beams,” IEEE International Conference on Plasma Science, Norfolk, VA, June 20–24, p. 1.


Grahic Jump Location
Fig. 1

The carbon sputtering yield for graphite bombarded by D ions with an incident energy of 10 eV to 200 eV. The dot curve is taken from Ref. [23] using srim. The curves with circle and square symbols are our simulation results using lammps.

Grahic Jump Location
Fig. 2

The carbon sputtering yield as a function of target temperature for graphite bombarded by D of 50 eV incident energy

Grahic Jump Location
Fig. 3

The carbon sputtering yield for graphite bombarded by 10 eV to 200 eV D ions at different temperatures

Grahic Jump Location
Fig. 4

The depth of incident D ions as a function of incident energy

Grahic Jump Location
Fig. 5

The carbon sputtering yield as a function of incident energy for graphite bombarded by T ions at target temperatures of 300 K to 1000 K

Grahic Jump Location
Fig. 6

The carbon sputtering yield as a function of incident energy for graphite bombarded by H, D, and T ions at 800 K

Grahic Jump Location
Fig. 7

The carbon sputtering yield as a function of incident angle for graphite bombarded by 25 eV H, D, and T ions at 300 K



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