Open AccessThe fitting of three-body potential energy of solid argon
Author(s) -
Xingrong Zheng,
Li Wen Su,
Kaiqiang Xie,
Jingtong Chen,
Yujie Li
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1906/1/012011
Subject(s) - argon , ab initio , work (physics) , range (aeronautics) , curve fitting , ab initio quantum chemistry methods , energy (signal processing) , potential energy , materials science , atomic physics , thermodynamics , chemistry , physics , mathematics , statistics , quantum mechanics , organic chemistry , molecule , composite material
Based on atomic crystal configuration and the CCSD(T) calculation results, we obtain the fitting result of three-body potential energy of solid argon by fitting ab initio calculation results of this work, and make a comparison with the previous calculation results. Finally, we study and analyze three-body potential fitting results. It is concluded that the fitting curve is a simple and accurate tool to understand the high-pressure behaviors of solid argon, and the results are in very good agreement with ab initio calculation results, the recent experiment results at the present experimental pressure range.