Stable all-nitrogen metallic salt at terapascal pressures

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Journal titlePhysical Review Letters
Article number175502
SubjectAb initio molecular dynamics simulation; Equation of state; Extreme conditions; Fundamental physics; Layered Structures; Modulated structures; P-T phase diagram; Phonon calculation; Calculations; Equations of state; High pressure engineering; Molecular dynamics; Phase diagrams; Nitrogen
AbstractThe phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several stable phases of nitrogen at multi-TPa pressures, including a P4/nbm structure consisting of partially charged N2δ+ pairs and N5δ- tetrahedra, which is stable in the range 2.5-6.8 TPa. This is followed by a modulated layered structure between 6.8 and 12.6 TPa, which also exhibits a significant charge transfer. The P4/nbm metallic nitrogen salt and the modulated structure are stable at high pressures and temperatures, and they exhibit strongly ionic features and charge density distortions, which is unexpected in an element under such extreme conditions and could represent a new class of nitrogen materials. The P-T phase diagram of nitrogen at TPa pressures is investigated using quasiharmonic phonon calculations and ab initio molecular dynamics simulations. © 2013 American Physical Society.
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AffiliationNational Research Council Canada (NRC-CNRC); NRC Steacie Institute for Molecular Sciences (SIMS-ISSM)
Peer reviewedYes
NPARC number21269875
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Record identifier2ff980be-33f0-4858-bbb8-ee6fe1f2dda7
Record created2013-12-13
Record modified2016-05-09
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