Phase transitions of carbon tetra-fluoride using raman spectroscopy and molecular dynamics simulations

Abstract

The pressure-dependent phase transitions of carbon tetra-fluoride are studied both experimentally and theoretically. We report the results of Raman spectroscopy measurements at pressures up to 6 GPa and at room temperature. On the other hand, molecular dynamics simulations on small clusters (108 and 256) were conducted using the Lennard-Jones interaction between the atoms within the framework of the isothermal–isobaric ensemble. Our theoretical predictions agree to a great extent with our and other experimental findings for most of the transitions.

Keywords:

• Raman spectroscopy
• Phase transitions
• Molecular dynamics simulations