Many-body effects on Equation of state of solid Ar4

2019 5th International Conference on Energy Materials and Environment Engineering

能源学;生态环境科学

Zheng, Xingrong^1

Department of Physics, College of Electrical Engineering, Longdong University, Qingyang

745000, China^1

关键词: Atomic distances;    Double excitations;    Equation of state;    Experimental values;    Many-body effect;    Many-body expansion;    Perturbative treatment;    Three-body potential;   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/295/3/032041/pdf
DOI  :  10.1088/1755-1315/295/3/032041

学科分类：环境科学（综合）

来源: IOP

【 摘 要 】

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 (