Suppressing Natural Convection for Self-diffusion Measurement in Liquid Pb Using Shear Cell Technique by Stable Density Layering of Isotopic Concentration

Shiinoki, Masato; Nishimura, Yuki; Noboribayashi, Kanemaru; Suzuki, Shinsuke

doi:10.1007/s11663-021-02300-9

Metall Mater Trans B

2021

DOI: 10.1007/s11663-021-02300-9

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Suppressing Natural Convection for Self-diffusion Measurement in Liquid Pb Using Shear Cell Technique by Stable Density Layering of Isotopic Concentration

Masato Shiinoki

Yuki Nishimura

Kanemaru Noboribayashi

et al.

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Molecular Dynamics Simulation of Diffusion Behavior in Liquid Sn and Pb

Shiinoki,

Hirata,

Suzuki

2023

Metall Mater Trans B

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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.

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Molecular Dynamics Simulation of Diffusion Behavior in Liquid Sn and Pb

Shiinoki,

Hirata,

Suzuki

2023

Metall Mater Trans B

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show abstract

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Suppressing Natural Convection for Self-diffusion Measurement in Liquid Pb Using Shear Cell Technique by Stable Density Layering of Isotopic Concentration

Cited by 1 publication

References 20 publications

Molecular Dynamics Simulation of Diffusion Behavior in Liquid Sn and Pb

Molecular Dynamics Simulation of Diffusion Behavior in Liquid Sn and Pb

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