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Jump Behavior of Individual Atoms in Liquid Pb Using Molecular Dynamics Simulation

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Abstract:

The objective of this study is to suggest a method for judging jumping periods, which means an atom moves significantly in a short time in liquid metal. In this study, molecular dynamics (MD) simulation of liquid Pb at 773 K was performed. The self-diffusion coefficient was calculated to confirm that the simulation adequately reproduces liquid Pb and was almost consistent with the reliable experimental data. In the evaluation of jumping period, atomic motion during jumping was considered. A method for estimating jumping period by using each atomic speed and 1st-peak of pair distribution function was suggested by using a time when speed is at a local minimum value.

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Periodical:

Defect and Diffusion Forum (Volume 445)

Pages:

39-51

DOI:

https://doi.org/10.4028/p-2VatGR

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Online since:

December 2025

Authors:

Keita Kawashima*, Masato Shiinoki, Yoshihiro Kobayashi, Shinsuke Suzuki

Keywords:

Diffusion Coefficient, Jump Diffusion, Liquid Metal, Molecular Dynamics Simulation

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© 2025 Trans Tech Publications Ltd. All Rights Reserved

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