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Molecular Dynamics Simulation of Diffusion Behavior in Liquid Sn and Pb

Shiinoki, Masato and Hirata, Akihiko and Suzuki, Shinsuke (2023) Molecular Dynamics Simulation of Diffusion Behavior in Liquid Sn and Pb. Metallurgical and Materials Transactions B: Process Metallurgy and Materials Processing Science. Springer. doi: 10.1007/s11663-023-02957-4. ISSN 1073-5615.

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This study aimed to clarify the effect of a unique structure with a "shoulder,"which represents a hump on the high wave vector side of the first peak of static structure factor, in liquid Sn (liq-Sn) on the self-diffusion behavior through molecular dynamics (MD) simulation. The MD simulations of liq-Sn at 573 K and liquid Pb (liq-Pb) at 773 K were performed for comparison. The former and latter were selected as element with and without shoulder structure and reliable self-diffusion coefficients in liquid have been measured in both elements. The calculated self-diffusion coefficients of liq-Sn and liq-Pb were reproduced as the same order of magnitude with the referred reliable data of diffusion coefficients, which were obtained by experiments on the ground. The microscopic diffusion behavior of liq-Sn is unlike that of the hard-sphere model because the atoms become sluggish in the range that corresponds to the shoulder appearing in the pair distribution function of liq-Sn as well as in the structure factor of liq-Sn based on the local atomic configurations and time-series analyses of individual atoms. Therefore, the velocity autocorrelation function (VACF) converges to zero more rapidly than that of liq-Pb, and it is reproduced by the hard-sphere model. However, the macroscopic diffusion behavior of liq-Sn expressed by the self-diffusion coefficient is the same as that of the hard-sphere model with the non-correlation of the VACF in the long time.

Item URL in elib:https://elib.dlr.de/199492/
Document Type:Article
Title:Molecular Dynamics Simulation of Diffusion Behavior in Liquid Sn and Pb
AuthorsInstitution or Email of AuthorsAuthor's ORCID iDORCID Put Code
Hirata, AkihikoWaseda University, Tokyo, JapanUNSPECIFIEDUNSPECIFIED
Suzuki, ShinsukeWaseda University, Tokyo, JapanUNSPECIFIEDUNSPECIFIED
Date:20 November 2023
Journal or Publication Title:Metallurgical and Materials Transactions B: Process Metallurgy and Materials Processing Science
Refereed publication:Yes
Open Access:Yes
Gold Open Access:No
In ISI Web of Science:Yes
Keywords:Diffusion, metallic melt,
HGF - Research field:Aeronautics, Space and Transport
HGF - Program:Space
HGF - Program Themes:Research under Space Conditions
DLR - Research area:Raumfahrt
DLR - Program:R FR - Research under Space Conditions
DLR - Research theme (Project):R - Materials Research and Microgravity (MuM)
Location: Köln-Porz
Institutes and Institutions:Institute of Materials Physics in Space
Deposited By: Sondermann, Elke
Deposited On:27 Nov 2023 08:53
Last Modified:29 Jan 2024 13:03

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