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.