Structural and mass transport properties of liquid ytterbium in the temperature range 1123 K-1473 K

doi:10.1088/1674-1056/ac8cd9

摘要/Abstract

摘要： We have studied the structural and atomic transport properties of liquid f-shell Yb in the temperature range 1123 K-1473 K. Pair interactions between atoms are derived using a local pseudopotential. The potential parameters are fitted to the phonon dispersion curve at room temperature. The local pseudopotential used in the present study is computationally more efficient with only three parameters, and it is found to be transferable to the liquid phase without changing the parameters. Since the various computed properties agree with reported theoretical and experimental findings, the adopted fitting scheme is justified. As a significant outcome of the study, we find that (i) the melting in Yb is governed by the Lindemann's law, (ii) the mass transport mechanism obeys the Arrhenius law, (iii) the role of the three-particle correlation function in deriving the velocity autocorrelation function is small, (iv) the mean-square atomic displacement is more sensitive to the choice of interaction potential than the other bulk properties, and (v) liquid Yb does not show liquid-liquid phase transition within the studied temperature range. Further, due to the good description of the structural and mass transport properties, we propose that Yb remains divalent at reduced density.

关键词: transport properties, pseudopotential, single-particle dynamics, ytterbium

Abstract: We have studied the structural and atomic transport properties of liquid f-shell Yb in the temperature range 1123 K-1473 K. Pair interactions between atoms are derived using a local pseudopotential. The potential parameters are fitted to the phonon dispersion curve at room temperature. The local pseudopotential used in the present study is computationally more efficient with only three parameters, and it is found to be transferable to the liquid phase without changing the parameters. Since the various computed properties agree with reported theoretical and experimental findings, the adopted fitting scheme is justified. As a significant outcome of the study, we find that (i) the melting in Yb is governed by the Lindemann's law, (ii) the mass transport mechanism obeys the Arrhenius law, (iii) the role of the three-particle correlation function in deriving the velocity autocorrelation function is small, (iv) the mean-square atomic displacement is more sensitive to the choice of interaction potential than the other bulk properties, and (v) liquid Yb does not show liquid-liquid phase transition within the studied temperature range. Further, due to the good description of the structural and mass transport properties, we propose that Yb remains divalent at reduced density.

Key words: transport properties, pseudopotential, single-particle dynamics, ytterbium

中图分类号: (Liquid metals and alloys)

61.25.Mv

71.20.Eh (Rare earth metals and alloys) 66.10.cg (Mass diffusion, including self-diffusion, mutual diffusion, tracer diffusion, etc.) 71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction))

D D Satikunvar, N K Bhatt, and B Y Thakore. Structural and mass transport properties of liquid ytterbium in the temperature range 1123 K-1473 K[J]. 中国物理B, 2023, 32(6): 67101-067101.

D D Satikunvar, N K Bhatt, and B Y Thakore. Structural and mass transport properties of liquid ytterbium in the temperature range 1123 K-1473 K[J]. Chin. Phys. B, 2023, 32(6): 67101-067101.

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