Magnetic phase transformations of face-centered cubic and hexagonal close-packed Co at zero Kelvin.

The 0 K pressure-induced magnetic phase transformations of face-centered cubic (FCC) and hexagonal close packed (HCP) Co have been examined using first-principles calculations. Issues of fitting an equation of state to the first-principles energy versus volume data points containing a magnetic transformation and comparing to experimental phase equilibria are discussed. It is found that a fitting scheme employing only data where the magnetic moment decreases linearly with volume offers a physically meaningful behavior for the equation of state at metastable volumes. From this fitting, the ferromagnetic to nonmagnetic transformations with increasing pressure at 0 K are at 77 GPa and 123 GPa for FCC and HCP, respectively, and are first order and second order, respectively, on the basis of an unambiguous measure proposed in the paper. In addition to the HCP/FCC structure transformation at 99 GPa, another transformation at negative pressures is predicted, at - 31 GPa. These results are shown to be consistent with the extrapolations of the experimental pressure-temperature phase diagram to 0 K.