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Higher-term contributions in the many-body calculation of the compressibility and thermodynamic properties of solid neon

  • X. R. ZhengEmail author
OriginalPaper
  • 8 Downloads

Abstract

To investigate both compressibility and thermodynamic properties of solid face-centered cubic neon, the many-body potential energy, which is expanded as a sum of two- to five-body potentials, was calculated. The calculation used the ab initio Hartree–Fock self-consistent field method in combination with the many-body expansion method. The results indicate that the many-body expansion potential is an exchange convergent series, and the even many-body potential contributions to the cohesive energy are repulsive. The odd many-body potential contributions to the cohesive energy, on the other hand, are attractive. The absolute values of the many-body potential energy Un obey |Un| > |Un+1|. Both the many-body potential energy and the total potential energy tend to saturate with the increase in atomic numbers and neighboring shell numbers. When the atomic distance R exceeds 2.60 Å, the interaction energy may be described by two-body interactions. For atomic distances between 1.80 and 2.60 Å, a three-body contribution to the many-body expansion potential is required, while for distances between 1.60 and 1.80 Å, four-body contributions need to be considered. The calculated isotherm is in good agreement with the obtained experimental results in the studied pressure range (0–237 GPa), which considers the four-body potential if the pressure reaches 240 GPa. Below 1.60 Å, we have to consider the five-body potential to accurately match the experimental data (for the pressure up to 280 GPa). Overall, the inclusion of the high many-body interaction energy makes it possible to obtain the most accurate equation of the state for solid neon under ambient conditions and higher pressure.

Keywords

Solid neon Many-body expansion method Ab initio Hartree–Fock self-consistent field Many-body potential energy Compressibility Thermodynamic properties 

PACS Nos.

64.70.kd 65.40.-b 

Notes

Acknowledgements

This work is supported by the innovation talents programme fund for the Organization Department of Gansu provincial Party committee (D96).

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Copyright information

© Indian Association for the Cultivation of Science 2019

Authors and Affiliations

  1. 1.Department of Physics, College of Electrical EngineeringLongdong UniversityQingyangChina

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