Ab Initio DFT and MD Simulations Serving as an Anchor for Correcting Melting Curves Reported by DAC and SW Experiments—Some Transition Metals as Illustrative Examples

Abstract

The pressure–temperature scales in DAC and shock wave (SW) experiments should be corrected by taking into account the thermal pressure shifts. In the present contribution, it is further claimed that first-principle ab initio DFT and MD simulations should serve as an anchor for correcting the pressures and temperatures reported by DAC and SW experiments. It was concluded that upon deriving the actual pressure sensed by the explored sample, the thermal pressure and the temperature shifts must be taken into account when constructing melting curves. Therefore, melting curves measured by diamond anvil cells for 3d elements do not contribute to a better understanding of the geophysical Earth’s inner core. In addition, the advantage of the Lindemann–Gilvarry vs. Simon–Glatzel fitting procedure of melting curves is shown.