Relationship between Surface Self-Diffusion and Bubble Mobility in Solids: Theory and Atomistic Simulation

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-si...

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Bibliographic Details
Published in:Journal of experimental and theoretical physics 2019-07, Vol.129 (1), p.103-111
Main Authors: Antropov, A. S., Ozrin, V. D., Stegailov, V. V., Tarasov, V. I.
Format: Article
Language:English
Subjects:
Analysis
BUBBLES
Classical and Quantum Gravitation
Computer simulation
COMPUTERIZED SIMULATION
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Crystal defects
Crystal lattices
Diffusion rate
Disorder
Elementary Particles
Lattice vacancies
MOBILITY
Molecular dynamics
MOLECULAR DYNAMICS METHOD
Nuclear energy
Order
Particle and Nuclear Physics
Phase Transition in Condensed System
Physics
Physics and Astronomy
POINT DEFECTS
Quantum Field Theory
Relativity Theory
SELF-DIFFUSION
Solid State Physics
SOLIDS
Theory
TWO-DIMENSIONAL SYSTEMS
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Summary: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.
ISSN:1063-7761
1090-6509
DOI:10.1134/S1063776119060098