Abstract
Comprehension over the interactions between lithium (Li) atoms and tungsten (W) or molybdenum (Mo) are crucial to improve the wettability of the flowing liquid Li, a candidate plasma facing material in fusion devices, on the surfaces of supported substrate metals. In this work, we utilize first-principles density- functional theory calculations to figure out the adsorption and diffusion properties of Li atoms and clusters on the (111) surfaces of W and Mo. It is found that single Li atom in the fcc-hollow site is the most favored configuration. For the multiple Li atoms adsorption on the substrates, the planar construction is more stable than the stacking one. The electronic structure analysis shows that the lateral interaction between Li atoms is very weak and the binding between Li atom and the substrates is strong; therefore, it can be inferred that the liquid Li is “wetting” intrinsically on the surfaces of the W and Mo substrates. We also investigate the effect of defects (vacancy, H, C, and O) and find that the preexisted vacancy in the substrates has little effect on the wettability; however, the impurities (especially O atom) will hinder the movement of Li atoms on the metal substrates.
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B. Lipschultz, D. A. Pappas, B. LaBombard, J. E. Rice, D. Smith, and S. J. Wukitch, Nucl. Fusion 41, 585 (2001).
J. N. Brooks, J. P. Allain, D. G. Whyte, R. Ochoukov, and B. Lipschultz, J. Nucl. Mater. 415, S112 (2011).
C. P. C. Wong, E. Chin, T. W. Petrie, E. E. Reis, M. Tillack, X. Wang, I. Sviatoslavsky, S. Malang, and D. K. Sze, Fusion Eng. Des. 38, 115 (1997).
R. Dux, V. Bobkov, A. Herrmann, A. Janzer, A. Kallenbach, R. Neu, M. Mayer, H. W. Müller, R. Pugno, T. Pütterich, V. Rohde, A. C. C. Sips, and ASDEX Upgrade Team, J. Nucl. Mater. 390, 858 (2009).
S. C. Jardin, C. G. Bathke, D. A. Ehst, S. M. Kaye, C. E. Kessel, Jr, B. J. Lee, T. K. Mau, J. Menard, R. Miller, and F. Najmabadi, Fusion Eng. Des. 48, 281 (2000).
J. W. Coenen, G. De Temmerman, G. Federici, V. Philipps, G. Sergienko, G. Strohmayer, A. Terra, B. Unterberg, T. Wegener, and D. C. M. Van den Bekerom, Phys. Scr. T159, 014037 (2014).
D. F. Johnson and E. A. Carter, J. Mater. Res. 25, 315 (2010).
B. Lipschultz, J. W. Coenen, H. S. Barnard, N. T. Howard, M. L. Reinke, D. G. Whyte, and G. M. Wright, Nucl. Fusion 52, 123002 (2012).
M. J. Baldwin and R. P. Doerner, J. Nucl. Mater. 404, 165 (2010).
R. E. Nygren, D. F. Cowgill, M. A. Ulrickson, B. E. Nelson, P. J. Fogarty, T. D. Rognlien, M. E. Rensink, A. Hassanein, S. S. Smolentsev, and M. Kotschenreuther, Fusion Eng. Des. 72, 223 (2004).
R. A. Pitts, S. Carpentier, F. Escourbiac, T. Hirai, V. Komarov, S. Lisgo, A. S. Kukushkin, A. Loarte, M. Merola, A. Sashala Naik, R. Mitteau, M. Sugihara, B. Bazylev, and P. C. Stangeby, J. Nucl. Mater. S48, 438 (2013).
L. K. Keys, J. P. Smith, and J. Moteff, Phys. Rev. 176, 851 (1968).
C. H. Skinner, R. Sullenberger, B. E. Koel, M. A. Jaworski, and H. W. Kugel, J. Nucl. Mater. 438, S647 (2013).
R. Majeski, T. Abrams, D. Boyle, E. Granstedt, J. Hare, C. M. Jacobson, R. Kaita, T. Kozub, B. LeBlanc, D. P. Lundberg, M. Lucia, E. Merino, J. Schmitt, D. Stotler, T. M. Biewer, et al., Phys. Plasmas 20, 056103 (2013).
R. Kaita, R. Majeski, T. Gray, H. Kugel, D. Mansfield, J. Spaleta, J. Timberlake, L. Zakharov, R. Doerner, T. Lynch, R. Maingi, and V. Soukhanovskii, Phys. Plasmas 14, 056111 (2007).
J. Ren, G. Z. Zuoa, J. S. Hua, Z. Suna, J. G. Li, L. E. Zakharov, D. N. Ruzic, and W. Y. Xu, Fusion Eng. Des. 102, 36 (2016).
P. Fiflis, A. Press, W. Xu, D. Andruczyk, D. Curreli, and D. N. Ruzic, Fusion Eng. Des. 89, 2827 (2014).
X. Sun, S. Xiao, H. Deng, and W. Hu, Fusion Eng. Des 117, 188 (2017).
J. R. Vella, M. Chen, S. Fürstenberg, F. H. Stillinger, E. A. Carter, P. G. Debenedetti, and A. Z. Panagiotopoulos, Nucl. Fusion 57, 11 (2017).
J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 48, 4978 (1993).
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
G. Henkelman, B. P. Uberuaga, and H. Jónsson, J. Chem. Phys. 113, 9901(2000).
R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, New York, 1990).
C. Kittel, Introduction to Solid State Physics (Wiley, New York, 1976).
D. E. Gray, American Institute of Physics Handbook (McGraw-Hill, New York, 1957).
P. Ehrhart, P. Jung, and H. Schultz. Atomic Defects in Metals (Springer, Berlin, 1991).
I. Yakovkin, Eur. J. Phys. B 44, 551 (2005).
L. Ventelon, F. Willaime, C. C. Fu, M. Heran, and I. Ginoux, J. Nucl. Mater. 425, 16 (2012).
W. B. Pearson, Handbook of Lattice Spacing and Structures of Metals (Pergamon, Oxford, 1967).
I. N. Yakovkin, M. Kuchowicz, R. Szukiewicz, and J. Kolaczkiewicz, Surf. Sci. Lett. 600, 240 (2006).
A. Kiejna and R. M. Nieminen, Phys. Rev. B 69, 235424 (2004).
J. G. Che, C. T. Chan, W. E. Jian, and T. C. Leung, Phys. Rev. B 57, 1875 (1998).
E. Lassner and W. D. Schubert, Tungsten: Properties, Chemistry, Technology of the Element, Alloys, and Chemical Compounds (Kluwer Academic, New York, 1999).
K. Heinola and T. Ahlgren, J. Appl. Phys. 107, 113531 (2010).
X. D. Dai, J. H. Li, and Y. Kong, Phys. Rev. B 75, 052102 (2007).
M. C. Marinica1, L. Ventelon, M. R. Gilbert, L. Proville, S. L. Dudarev, J. Marian, G. Bencteux, and F. Willaime, J. Phys. Condens. Mat. 25, 395502 (2013).
L. Brewer, Report No. 3720 (Lawrence Berkeley National Laboratory, Berkeley, CA, 1973).
H. Park, M. R. Fellinger, T. J. Lenosky, W. W. Tipton, D. R. Trinkle, S. P. Rudin, C. Woodward, J. W. Wilkins, and R. G. Hennig, Phys. Rev. B 85, 214121 (2012).
Q. Q. Sun, T. L. Yang, L. Yang, S. M. Peng, X. G. Long, X. S. Zhou, X. T. Zu, and F. Gao, Model. Simul. Mater. Sci. Eng. 24, 045018 (2016).
T. Gorecki, Z. Metallkde 65, 426 (1974).
L. T. Kong, X. Y. Li, W. S. Lai, J. B. Liu, and B. X. Liu, J. Appl. Phys. 41, 4503 (2002).
K. Maier, M. Peo, B. Saile, H. E. Schaefer, and A. Seeger, Philos. Mag. A 40, 701 (1979).
G. Simmons and H. Wang, Single Crystal Elastic Constants and Calculated Aggregate Properties: A Handbook (M.I.T. Presss, Cambridge, MA, 1971).
D. I. Bolef and J. D. Klerk, J. Appl. Phys. 33, 2311 (1962).
G. D. Samolyuk, Y. N. Osetsky, and R. E. Stoller, J. Phys. Condens. Mat. 25, 025403 (2013).
M. Muzyk, D. Nguyen-Manh, K. J. Kurzydlowski, N. L. Baluc, and S. L. Dudarev, Phys. Rev. B 84, 104115 (2011).
P. Bujard, PhD Thesis (University of Geneva, Geneva, 1982).
M. Chen, J. Roszell, E. V. Scoullos, C. Riplinger, B. E. Koel, and E. A. Carter. J. Phys. Chem. B 120, 6110 (2016).
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Published in Russian in Fizika Plazmy, 2018, Vol. 44, No. 7, pp. 601–610.
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Yi, S., Li, G., Liu, Z. et al. First-Principles Calculations on the Wettability of Li Atoms on the (111) Surfaces of W and Mo Substrates. Plasma Phys. Rep. 44, 692–701 (2018). https://doi.org/10.1134/S1063780X18070097
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DOI: https://doi.org/10.1134/S1063780X18070097