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<p>Surface tension, shear viscosity and diffusion coefficients of liquid 3<i>d</i> transition metals have been calculated using Reiss formula involving hard-sphere (HS) interaction. The ingredient, HS diameter and packing fraction associated with it, is calculated self-consistently using effective pair potential derived from both the many-body potential obtained from the embedded atom method (EAM) and the Bretonnet–Silbert (BS) pseudopotential model in conjunction with the variational modified hypernetted chain (VMHNC) integral equation theory of liquid structure. Shear viscosity and diffusion coefficients have been calculated by using the Egry and Sutherland expressions, respectively, with evaluated values of surface tension. The five distinct forms of the local-field correction functions (LFCFs) in the BS model have been incorporated to see the effect of interionic pair interaction on the mentioned properties. Comparing with available experimental and simulated results, it has been observed that the EAM model provides better results than BS pseudopotential with all LFCFs.</p>

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Effects of interionic pair interactions on surface tension and atomic transport coefficients of liquid 3d transition metals

  • 期刊论文

  • 发表日期：

    2025年10月11日

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  • Utshob Bhattacharjee,
  • R. C. Gosh

摘要

Surface tension, shear viscosity and diffusion coefficients of liquid 3d transition metals have been calculated using Reiss formula involving hard-sphere (HS) interaction. The ingredient, HS diameter and packing fraction associated with it, is calculated self-consistently using effective pair potential derived from both the many-body potential obtained from the embedded atom method (EAM) and the Bretonnet–Silbert (BS) pseudopotential model in conjunction with the variational modified hypernetted chain (VMHNC) integral equation theory of liquid structure. Shear viscosity and diffusion coefficients have been calculated by using the Egry and Sutherland expressions, respectively, with evaluated values of surface tension. The five distinct forms of the local-field correction functions (LFCFs) in the BS model have been incorporated to see the effect of interionic pair interaction on the mentioned properties. Comparing with available experimental and simulated results, it has been observed that the EAM model provides better results than BS pseudopotential with all LFCFs.