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Temperature-dependent structural and transport properties of liquid transition metals

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Abstract

The evolution of the atomic structures and diffusivity of liquid transition metals with increasing temperature has been studied here using molecular dynamics. An analysis of Honeycutt and Andersen (HA) Indices indicates that relatively low order atomic clusters of rhombohedra-related structures increase with an increase in temperature. The results illustrate that the distortion in the local structural order with a predominant rhombohedra character enhances the diffusivity in liquid metals. The excess entropy approximated by the two-body contribution increases with the distortion of the local structural order traced by the HA Indices. The relationship between the excess entropy and the reduced diffusion coefficient supports the universal scaling law proposed by M. Dzugutov. The calculated diffusivities were compared with predictions of four diffusion models. The temperature dependence of the diffusivity cannot be described by the Arrhenius Law, the moving oscillator model or the free volume model but rather by the density fluctuation model with the square proportionality of temperature.

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Authors and Affiliations

  1. Faculty of Materials, Optoelectronics and Physics, Xiangtan University, Xiangtan, 411105, Hunan, P. R. China

    Sui Yang & Jianhua Wang

  2. Key Laboratory of Advanced Metal Materials of Changzhou City, Changzhou University, Changzhou, Jiangsu Province, 213164, P. R. China

    Xuping Su & Jianhua Wang

  3. Product Technology Centre, Teck Metals Ltd., 2380 Speakman Drive, Mississauga, Ontario, L5K 1B4, Canada

    Nai-Yong Tang

  4. Faculty of Materials Science and Engineering, Changzhou University, Changzhou, 213164, Jiangsu, P. R. China

    Xuping Su

Authors
  1. Sui Yang
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  2. Xuping Su
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  3. Jianhua Wang
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  4. Nai-Yong Tang
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Correspondence to Jianhua Wang.

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Yang, S., Su, X., Wang, J. et al. Temperature-dependent structural and transport properties of liquid transition metals. Met. Mater. Int. 16, 921–929 (2010). https://doi.org/10.1007/s12540-010-1210-5

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