Quantum Calculation of Four-body interaction of Solid Neon

DOI

10.2991/iceesd-18.2018.295How to use a DOI?

Keywords

Solid neon, ab initio Hartree-Fock SCF method, Many-body expansion method, Convergence, Cohesive energy, Equations of state

Abstract

Based on the First-principle, using ab initio Hartree-Fock self consistent field method combined with many-body expansion method, two-, three-, and four-body potential energy of face-centered cubic (fcc) solid neon are calculated with the atomic distance R from 1.6?... to 3.0?.... Then we obtain the cohesive energy, the zero-point vibration energy and equation of state (EOS). In addition, we discuss the truncation and convergence of many-body potential of solid neon. The numerical results shows that, For a certain atomic distance R, all many-body potential energy tend to a saturation value when the neighboring atoms increases. The even many-body contributions to the cohesive energy, such as two-, four-body terms and so on, are positive, whereas the odd many-body contributions to the cohesive energy, such as two-, four-body terms and so on, are negative. The zero-point vibration energy of solid neon is very small which only is 6% of the total atomic interaction energy, but should not be neglected. Compared with the exprimental data emphasize the importance of the four-body interactions in compressed solid neon. Only taking into account the two-body term, the pressure is much overestimated, and our calculated results are in good agreement with the experimental values at the low-pressure regions (<15GPa). Adding three-body term up to 55 Gpa. Considering to the four-body term, it have a good consistency at the experimentally studied ranges of pressures 0~237GPa, and may be helpful to accurately explain the phenomenon of the experiment above 237Gpa when the higher-body many-body effects are considered.

Copyright

© 2018, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Xingrong Zheng
AU  - Xiaojun Liu
PY  - 2018/05
DA  - 2018/05
TI  - Quantum Calculation of Four-body interaction of Solid Neon
BT  - Proceedings of the 2018 7th International Conference on Energy, Environment and Sustainable Development (ICEESD 2018)
PB  - Atlantis Press
SP  - 1637
EP  - 1641
SN  - 2352-5401
UR  - https://doi.org/10.2991/iceesd-18.2018.295
DO  - 10.2991/iceesd-18.2018.295
ID  - Zheng2018/05
ER  -