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

  • X. R. ZhengEmail author


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.


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


64.70.kd 65.40.-b 



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


  1. [1]
    E Pechenik, I Kelson and G Makov Phys. Rev. B. 78 134109 (2008)ADSCrossRefGoogle Scholar
  2. [2]
    P Schwerdtfeger and A Hermann Phys. Rev. B. 80 064106 (2009)ADSCrossRefGoogle Scholar
  3. [3]
    N D Drummond and R J Needs Phys. Rev. B. 73 024107 (2006)ADSCrossRefGoogle Scholar
  4. [4]
    S Rick and D L Lynch and J D Doll J. Chem. Phys. 95 3506 (1991)ADSCrossRefGoogle Scholar
  5. [5]
    D J Wales and J P K Doye J. Phys. Chem. A. 101 5111(1997)CrossRefGoogle Scholar
  6. [6]
    L Jansen Adv. Quantum Chem. 2 119(1966)ADSCrossRefGoogle Scholar
  7. [7]
    A Dewaele, F Datchi and P. Loubeyre Phys Rev B. 77 094106 (2008)ADSCrossRefGoogle Scholar
  8. [8]
    R J Hemley, C S Zha, A P Jephcoat, H K Mao, L W Finger and D E Cox Phys. Rev. B. 39 11820 (1989)ADSCrossRefGoogle Scholar
  9. [9]
    K Takemura, T Watanuki and K Ohwada J. Phys. 215 012017 (2010)Google Scholar
  10. [10]
    S Moroni, F Pederiva, S Fantoni and M Boninsegni Phys. Rev. Lett. 84 2650 (2000)ADSCrossRefGoogle Scholar
  11. [11]
    D AYoung, A K McMahan and M Ross Phys. Rev. B. 24 5119 (1981)ADSCrossRefGoogle Scholar
  12. [12]
    K B Tolpygo Sov. Phys. Uspekhi. 20 497(1950)Google Scholar
  13. [13]
    N Wu, C L Tian, F S Liu and X R Zheng Chin. J. High Phys. 26 41 (2012)Google Scholar
  14. [14]
    R A Aziz High Temp. High Press. 12 565 (1980)Google Scholar
  15. [15]
    R A Aziz and M J Slaman Chem. Phys. 130 187 (1989)CrossRefGoogle Scholar
  16. [16]
    S M Cybulski and R R Toczylowski J. Chem. Phys. 111 10520 (1999)ADSCrossRefGoogle Scholar
  17. [17]
    Y A Freiman and S M Tretyak Low Temp. Phys. 33 545 (2007)ADSCrossRefGoogle Scholar
  18. [18]
    P Loubeyre Phys. Rev. B. 37 5432 (1987)ADSCrossRefGoogle Scholar
  19. [19]
    V V Rumyantsev and K V Gumennyk J. Photon. Mater. Technol. 1 1(2015)CrossRefGoogle Scholar
  20. [20]
    E P Troitskaya, V V Rumyantsev, E A Pilipenko and IE Gorbenko J. Photon. Mater. Technol. 1 46(2015)Google Scholar
  21. [21]
    E P Troitskaya, V V Chabanenko, I V Zhikharev, I E Gorbenko and E A Pilipenko Phys. Solid State 55 389 (2013)ADSCrossRefGoogle Scholar
  22. [22]
    M W Schmidt J. Comput. Chem. 14 1347 (1993)CrossRefGoogle Scholar
  23. [23]
    C L Tian, F S Liu, L C Cai and F Q Jing Acta Phys. Sin. 55 764 (2006)Google Scholar
  24. [24]
    M W Schmidt J. Comput. Chem. 14 1347 (1993)CrossRefGoogle Scholar
  25. [25]
    M S Anderson and A C Swenson J. Phys. Chem. Solids 36 145 (1974)ADSCrossRefGoogle Scholar
  26. [26]
  27. [27]
    Y Tange, Y Nishihara and T Tsuchiya J. Geophys. Res. 114 B03208 (2009)ADSGoogle Scholar
  28. [28]
    M Neumann and M Zoppi Phys. Rev. B. 62 41(2000)ADSCrossRefGoogle Scholar
  29. [29]
    L W Finger Appl. Phys. Lett. 39 892 (1981)ADSCrossRefGoogle Scholar

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© 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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