Abstract
The interaction of interstitial hydrogen (H) with dislocations and point defects in tungsten (W) is studied via numerical simulation within the framework of classical molecular dynamics (MD). Two alternative models are considered to describe the interatomic interactions: the embedded-atom method (EAM) and the bond-saturation model (the bond-order potential (BOP)). The calculated results are compared with data obtained via ab initio quantum-mechanical simulation. The potential developed recently within the framework of the EAM model demonstrated better agreement with the ab initio results than the BOP one. Molecular- statics calculations showed that hydrogen atoms are attracted by the dislocation core in both cases of screw and edge dislocations. The classical MD simulation of hydrogen diffusion in the vicinity of the edge dislocation demonstrated one-dimensional migration along the dislocation line.
Similar content being viewed by others
References
Springer Series in Chemical Physics, Vol. 78: Nuclear Fusion Research: Understanding Plasma-Surface Interactions, Ed. by R. E. Clark and D. H. Reiter (Berlin, Heidelberg, 2005).
G. Pintsuk, Compr. Nucl. Mater. 4, 551 (2012).
Y. Zayachuk, M. H. J. Hoen, P. A. Z. Emmichoven, I. Uytdenhouwen, and G. van Oost, Nucl. Fusion 52, 103021 (2012).
O. V. Ogorodnikova, J. Roth, and M. Mayer, J. Nucl. Mater. 313–316, 469 (2003).
V. K. Alimov, B. Tyburska-Püschel, S. Lindig, Y. Hatano, M. Balden, J. Roth, K. Isobe, M. Matsuyama, and T. Yamanishi, J. Nucl. Mater. 420, 519 (2012).
T. Ahlgren, K. Heinola, K. Vörtler, and J. Keinonen, J. Nucl. Mater. 427, 152 (2012).
A. A. Haasz, J. W. Davis, M. Poon, and R. G. Macaulay-Newcombe, J. Nucl. Mater. 258–263, 889 (1998).
G.-H. Lu, H.-B. Zhou, and C. S. Becquart, Nucl. Fusion 54, 086001 (2014).
P. Yu. Grigor’ev, V. I. Dubinko, D. A. Terent’ev, A. V. Bakaev, and E. E. Zhurkin, J. Surf. Invest.: X-ray, Synchrotron Neutron Tech. 8, 234 (2014).
D. Terentyev, V. Dubinko, A. Bakaev, Y. Zayachuk, W. V. Renterghem, and P. Grigorev, Nucl. Fusion 54, 042004 (2014).
V. I. Dubinko, P. Grigorev, A. Bakaev, D. Terentyev, G. van Oost, F. Gao, D. van Neck, and E. E. Zhurkin, J. Phys.: Condens. Matter 26, 395001 (2014).
P. Grigorev, D. Terentyev, V. Dubinko, G. Bonny, G. Van Oost, J.-M. Noterdaeme, E. E. Zhurkin, Nucl. Instrum. Methods Phys. Res., Sect. B 352, 96 (2015).
X.-C. Li, X. Shu, Y.-N. Liu, Y. Yu, F. Gao, and G.-H. Lu, J. Nucl. Mater. 426, 31 (2012).
X.-C. Li, X. Shu, Y.-N. Liu, F. Gao, and G.-H. Lu, J. Nucl. Mater. 408, 12 (2011).
G. Bonny, P. Grigorev, and D. Terentyev, J. Phys.: Condens. Matter 26, 485001 (2014).
M.-C. Marinica, L. Ventelon, M. R. Gilbert, L. Proville, S. L. Dudarev, J. Marian, G. Bencteux, and F. Willaime, J. Phys.: Condens. Matter 25, 395502 (2013).
G. Bonny, D. Terentyev, A. Bakaev, P. Grigorev, and D. van Neck, Modell. Simul. Mater. Sci. Eng. 22, 053001 (2014).
K. Heinola, T. Ahlgren, K. Nordlund, and J. Keinonen, Phys. Rev. B: Condens. Matter Mater. Phys. 82, 094102 (2010).
S. Plimpton, J. Comput. Phys. 117, 1 (1995).
A. M. Orlov, Introduction to the Theory of Crystal Defects (Vysshaya shkola, Moscow, 1983) [in Russian].
V. Vitek, R. Perrin, and D. Bowen, Philos. Mag. 21, 1049 (1970).
L. Romaner, C. Ambrosch-Draxl, and R. Pippan, Phys. Rev. Lett. 104, 195503 (2010).
H. Li, S. Wurster, C. Motz, L. Romaner, C. Ambrosch-Draxl, and R. Pippan, Acta Mater. 60 748 (2012).
G. D. Samolyuk, Y. N. Osetsky, and R. E. Stoller, J. Phys.: Condens. Matter 25, 025403 (2013).
S. L. Frederiksen and K. W. Jacobsen, Philos. Mag. 83, 365 (2003).
R. Frauenfelder, J. Vac. Sci. Technol. 6, 388 (1969).
V. Nemanic, B. Zajec, D. Dellasega, and M. Passoni, J. Nucl. Mater. 429, 92 (2012).
C. S. Becquart and C. Domain, J. Nucl. Mater. 386–388, 109 (2009).
D. F. Johnson and E. A. Carter, J. Mater. Res. 25, 315 (2010).
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © P.Yu. Grigorev, D.A. Terentyev, A.V. Bakaev, E.E. Zhurkin, 2016, published in Poverkhnost’. Rentgenovskie, Sinkhrotronnye i Neitronnye Issledovaniya, 2016, No. 4, pp. 36–44.
Rights and permissions
About this article
Cite this article
Grigorev, P.Y., Terentyev, D.A., Bakaev, A.V. et al. Classical molecular dynamics simulation of the interaction of hydrogen with defects in tungsten. J. Surf. Investig. 10, 398–405 (2016). https://doi.org/10.1134/S1027451016020269
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S1027451016020269