The pressure–temperature phase diagram of pure Co based on first-principles calculations

Abstract

We optimized the high pressure–temperature phase diagram of pure Co up to the liquidus temperature and 120 GPa, based on thermodynamic properties calculated using first-principles. The Gibbs energy for each phase was evaluated in the framework of a quasiharmonic approximation, with a consideration of the thermal electronic contribution at finite temperatures. Particularly, the liquidus temperature, as a function of pressure, was determined using classical Molecular Dynamics simulations. Our results in this work successfully integrated experimental observations and the previous theoretical predictions. The critical solid phase transitions of ε → γ_f and ε → β were clarified using the Gibbs energy as a function of pressure and temperature. In addition, the magnetism of β above 70 GPa was verified to be nonmagnetic. The difference between γ_p and β, which was unclear before, has been illustrated to be associated with the magnetic transformation from the paramagnetic state of the γ_p phase to the nonmagnetic state of the β phase rather than the structural transformation.