First-Principles Study on Crystal Configuration and Many-Body Cohesive Energy of Solid Argon

Abstract:

Based on the first-principles, using CCSD(T) ab initio calculation method, many-body potential energy of solid argon are accurately calculated with the atomic distance R from 2.0Å to 3.6Å at T=300K, and firstly establish and discuss the face-centered cubic (fcc) atomic crystal configurations of two-, three-, and four-body terms by geometry optimization. The results shows that the total number of (Ar)₂ clusters is 903, which belongs to 12 different geometric configurations, the total number of (Ar)₃ clusters is 861, which belongs to 25 different geometric configurations, and the total number of (Ar)₄ clusters of is 816 which belongs to 27 different geometric configurations. We find that the CCSD(T) with the aug-cc-pVQZ basis set is most accurate and practical by comprehensive consideration. The total potential energy U_n reachs saturation at R>2.0Å when the only two-and three-body interaction energy are considered. When R≤2.0Å, the total potential energy U_n must consider four-and higher-body interaction energy to achieve saturation. Many-body expansion potential of fcc solid argon is an exchange convergent series.

• Periodical: Key Engineering Materials (Volume 807)
• Pages: 135-140
• DOI: https://doi.org/10.4028/www.scientific.net/KEM.807.135
• Online since: June 2019
• Authors: Xi Jin Fu*
• Keywords: CCSD(T) Method, Configuration, Many-Body Cohesive Energy, Saturation, Solid Argon

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