Characterization of the High-Pressure and High-Temperature Phase Diagram and Equation of State of Chromium

Abstract

The high-pressure and high-temperature melting curve of chromium has been investigated both experimentally (in situ), using a laser-heated diamond-anvil cell technique coupled with synchrotron powder X-ray diffraction, and theoretically, using ab initio density-functional theory simulations. In the pressure–temperature range covered experimentally (up to 90 GPa and 4500 K, respectively) only the solid body-centred-cubic and liquid phases of chromium have been observed. Experiments and computer calculations give melting curves in agreement with each other, that can be described by a Simon–Glatzel equation Tm(P) = 2136K(1+P/25.9) 0.41. In addition, a quasi-hydrostatic equation of state at ambient temperature has been experimentally characterized up to 131 GPa and compared with the present simulations. Both methods give very similar third-order Birch-Murnaghan equations of state with a bulk modulus of 182-185 GPa and its pressure derivative of 4.74-5.15. According to the present calculations, the obtained melting curve and equation of state are valid at least up to 815 GPa, being the melting temperature at this pressure 9310 K. Finally, from the obtained results, it was possible to determine a thermal equation of state of chromium valid up to 65 GPa and 2100 K.