A Novel Expression of Cohesive Energy Contributions to the Highly Compressed Characteristic for Rare-Gas Solids

Based on quantum theory and atomic cluster theory, using many-body expansion method and the ab initio method, a novel expression is presented for calculating the cohesive energy of rare-gas solids (RGS) (RGS=He, Ne, Ar, Kr) and studying the cohesive energy contribution to the highly compressed characteristics for RGS. In this expression, we introduce a new coefficient $\beta$=0.5, which makes the expression of potential function simple and accurate. Compared with previous results, it is necessary to obtain a new cohesive energy expression that can describe accurately the many-body interaction contribution to cohesive energy, and the mean relative errors are within 5%. The expression can also be applied to calculate the compressibility of solid helium, neon, argon and krypton in the present experimental pressure range (He 60 GPa, Ne 238 GPa, Ar 114 GPa, Kr 128 GPa), and the numerical results are consistent with the recent experiment results and ab initio calculation results with the mean relative errors of no more than 5%. Finally, an application in solid argon verifies the accuracy of the potential expression. The expression not only can be applicable in a wider density and pressure range, but also all rare gas systems. In addition, it has important guiding significance for studying the high-pressure compression, specific heat, melting curve and elastic modulus of rare-gas solids.