6533b7d5fe1ef96bd1263e1b
RESEARCH PRODUCT
Microscopic Origins of the Anomalous Melting Behavior of Sodium under High Pressure
Thomas D. KühneHagai EshetMichele ParrinelloJörg BehlerRustam Z. KhaliullinRustam Z. Khaliullinsubject
Diffraction10120 Department of ChemistryMaterials scienceSodiumDrop (liquid)Ab initioGeneral Physics and Astronomychemistry.chemical_elementThermodynamics02 engineering and technologyElectron021001 nanoscience & nanotechnologyThermal conduction01 natural sciences3100 General Physics and Astronomychemistry0103 physical sciences540 Chemistry010306 general physics0210 nano-technologySofteningPhase diagramdescription
X-ray diffraction experiments have shown that sodium exhibits a dramatic pressure-induced drop in melting temperature, which extends from 1000 K at ~30 GPa to as low as room temperature at ~120 GPa. Despite significant theoretical effort to understand the anomalous melting, its origins are still debated. In this work, we reconstruct the sodium phase diagram by using an ab initio quality neural-network potential. Furthermore, we demonstrate that the reentrant behavior results from the screening of interionic interactions by conduction electrons, which at high pressure induces a softening in the short-range repulsion.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2012-03-13 |