Microscopic origins of the anomalous melting behaviour of high-pressure sodium
Eshet, Hagai · Khaliullin, Rustam Z. · Kühne, Thomas D. · Behler, Jörg · Parrinello, Michele
Original · EN
Recent experiments have shown that sodium, a prototype simple metal at ambient conditions, exhibits unexpected complexity under high pressure. One of the most puzzling phenomena in the behaviour of dense sodium is the pressure-induced drop in its melting temperature, which extends from 1000 K at 30GPa to as low as room temperature at 120GPa. Despite significant theoretical effort to understand the anomalous melting its origins have remained unclear. In this work, we reconstruct the sodium phase diagram using an ab-initio-quality neural-network potential. We demonstrate that the reentrant behaviour results from the screening of interionic interactions by conduction electrons, which at high pressure induces a softening in the short-range repulsion. It is expected that such an effect plays an important role in governing the behaviour of a wide range of metals and alloys.
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