Diffusion processes in solids are characterized by complex mechanisms occurring at the atomistic level. The relevant theoretical concepts are sufficiently developed in the case of the diffusion of point defects. At the same time, the diffusion of objects such as clusters of vacancies or nanometer-size cavities in the crystal lattice is described only in terms of continuous-medium approximation. This paper attempts to link the existing theory of diffusion of bubbles in a crystalline matrix with the atomistic description of the process on the basis of the molecular dynamics method. For simplicity, the diffusion of cavities in a two-dimensional Lennard-Jones lattice is considered. A controlled molecular dynamics method is proposed to speed up the direct computation of the diffusion rate of bubbles. Based on the results of simulation, a practical interpretation is given to a parameter of the continuum theory such as the rate of surface self-diffusion. The applicability range of the continuum theory is demonstrated, and principles for the refinement of the theory in the case of minimum-size bubbles are formulated.
This is a preview of subscription content, access via your institution.
Buy single article
Instant access to the full article PDF.
Tax calculation will be finalised during checkout.
X. Zhang, B. Grabowski, T. Hickel, and J. Neugebauer, Comput. Mater. Sci. 148, 249 (2018).
J. Rest and S. Zawadzki, A Mechanistic Model for the Prediction of Xe, I, Cs, Te, Ba, and Sr Release from Nuclear Fuel under Normal and Severe-Accident Conditions (Argonne Natl. Laboratory, USA, 1992).
M. Veshchunov, V. Ozrin, V. Shestak, V. Tarasov, R. Dubourg, and G. Nicaise, Nucl. Eng. Des. 236, 179 (2006).
M. Veshchunov, A. Boldyrev, A. Kuznetsov, V. Ozrin, M. Seryi, V. Shestak, V. Tarasov, G. Norman, A. Kuksin, and V. Pisarev, Nucl. Eng. Des. 295, 116 (2015).
K. Morishita and R. Sugano, Nucl. Instrum. Methods Phys. Res., Sect. B 255, 52 (2007).
D. Schwen and R. Averback, J. Nucl. Mater. 402, 116 (2010).
P. Trocellier, S. Agarwal, and S. Miro, J. Nucl. Mater. 445, 128 (2014).
A. Antropov, V. Ozrin, G. Smirnov, V. Stegailov, and V. Tarasov, J. Phys.: Conf. Ser. 1133, 012029 (2018).
L. Willertz and P. Shewmon, Metall. Trans. 1, 2217 (1970).
E. Mikhlin, J. Nucl. Mater. 87, 405 (1979).
C. Liu, J. Cohen, J. Adams, and A. Voter, Surf. Sci. 253, 334 (1991).
N. Gjostein and J. Hirth, Acta Metall. 13, 991 (1965).
J. Hannon, C. Klünker, M. Giesen, H. Ibach, N. Bartelt, and J. Hamilton, Phys. Rev. Lett. 79, 2506 (1997).
A. Kapoor, R. Yang, and C. Wong, Catal. Rev. Sci. Eng. 31, 129 (1989).
E. Gruber, J. Appl. Phys. 38, 243 (1967).
Ya. Geguzin and M. Krivoglaz, Motion of Macroscopic Inclusions in Solids (Metallurgiya, Moscow, 1971) [in Russian].
J. Caillol, J. Phys. A 37, 3077 (2004).
M. Veshchunov and V. Shestak, J. Nucl. Mater. 376, 174 (2008).
The work of A.S.A. and V.V.S. was supported by the Government of the Russian Federation (contract no. 074-02-2018-286) and by the Russian Foundation for Basic Research (project no. 18-08-01495).
Translated by I. Nikitin
About this article
Cite this article
Antropov, A.S., Ozrin, V.D., Stegailov, V.V. et al. Relationship between Surface Self-Diffusion and Bubble Mobility in Solids: Theory and Atomistic Simulation. J. Exp. Theor. Phys. 129, 103–111 (2019). https://doi.org/10.1134/S1063776119060098