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Microscopic Origins of the Anomalous Melting Behavior of Sodium under High Pressure


Eshet, Hagai; Khaliullin, Rustam Z; Kuehne, Thomas D; Behler, Joerg; Parrinello, Michele (2012). Microscopic Origins of the Anomalous Melting Behavior of Sodium under High Pressure. Physical Review Letters, 108(11):115701.

Abstract

X-ray diffraction experiments have shown that sodium exhibits a dramatic pressure-induced drop in melting temperature, which extends from 1000 K at similar to 30 GPa to as low as room temperature at similar to 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.

Abstract

X-ray diffraction experiments have shown that sodium exhibits a dramatic pressure-induced drop in melting temperature, which extends from 1000 K at similar to 30 GPa to as low as room temperature at similar to 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.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:March 2012
Deposited On:18 Oct 2012 10:52
Last Modified:05 Apr 2016 15:59
Publisher:American Physical Society
ISSN:0031-9007
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:https://doi.org/10.1103/PhysRevLett.108.115701
Other Identification Number:ISI:000301411300011

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