Proceedings of the 2018 7th International Conference on Energy, Environment and Sustainable Development (ICEESD 2018)

Quantum Calculation of Four-body interaction of Solid Neon

Authors
Xingrong Zheng, Xiaojun Liu
Corresponding Author
Xingrong Zheng
Available Online May 2018.
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/).

Download article (PDF)

Volume Title
Proceedings of the 2018 7th International Conference on Energy, Environment and Sustainable Development (ICEESD 2018)
Series
Advances in Engineering Research
Publication Date
May 2018
ISBN
978-94-6252-503-0
ISSN
2352-5401
DOI
10.2991/iceesd-18.2018.295How to use a DOI?
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/).

Cite this article

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  -