Abstract
Based on the first-principles, using many-body expansion method and the double cluster with full single and double excitations plus perturbative treatment of triples (CCSD(T)) calculation method and augmented correlation consistent quadruple zeta (aug-cc-pVQZ) basis set, many-body contributions to the equation of state (EOS) of solid argon are accurately calculated with the atomic distance R from 2.0Å to 3.6Å at the room temperature (T=300K) in the experimentally studied range of pressures (0∼80GPa). In addition, we obtain the two- and three-body potential energies of fcc solid Ar. The results showed that, only taking into account the two-body potential, our calculated results were in good agreement with the experimental values, the results of GGA and LDA at the low-pressure regions (<15GPa). Further adding three-body term up to 80GPa, and it may be helpful to accurately explain the phenomenon of the experiment above 80GPa when the effect of four-body and higher-body potential pressures are considered.
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