High-pressure phase transition of carbon disulfide

The high-pressure phase transition of CS₂ was studied by combing ab initio molecular dynamics with total energy calculations. At 300 K the pieces of polymer structure were found to appear at 10 GPa in the molecular dynamics run, and further the CS₄ tetrahedral structure to appear at about 20 GPa. The phase transition was then studied in the structure of Cmca, α-quartz and β-quartz by using the first-principle total energy calculation method. A phase transition from Cmca to β-quartz was found at 10.6 GPa. The calculated lattice constants of β-quartz at atmospheric pressure are a=5.44 and c/a=1.138 with B₀=95 GPa. The calculation has also indicated that CS₂ decomposes at 20 GPa and below 1000 K.