Literature DB >> 22540486

Microscopic origins of the anomalous melting behavior of sodium under high pressure.

Hagai Eshet1, Rustam Z Khaliullin, Thomas D Kühne, Jörg Behler, Michele Parrinello.   

Abstract

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.

Entities:  

Year:  2012        PMID: 22540486     DOI: 10.1103/PhysRevLett.108.115701

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN: 0031-9007            Impact factor:   9.161


  2 in total

1.  Energy-free machine learning force field for aluminum.

Authors:  Ivan Kruglov; Oleg Sergeev; Alexey Yanilkin; Artem R Oganov
Journal:  Sci Rep       Date:  2017-08-17       Impact factor: 4.379

2.  Machine learning reveals orbital interaction in materials.

Authors:  Tien Lam Pham; Hiori Kino; Kiyoyuki Terakura; Takashi Miyake; Koji Tsuda; Ichigaku Takigawa; Hieu Chi Dam
Journal:  Sci Technol Adv Mater       Date:  2017-10-26       Impact factor: 8.090

  2 in total

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