Polymeric nitrogen

Journal Article · Tue Dec 01 04:00:00 EST 1992 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.46.14419· OSTI ID:6958714

Mailhiot, C; Yang, L H; McMahan, A K ^[1]

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1. Lawrence Livermore National Laboratory, University of California, Livermore, California 94551 (United States)

The equilibrium phase boundary between single-bonded, threefold-coordinated polymeric forms of nitrogen, and the observed, triple-bonded diatomic phases, is predicted to occur at relatively low (50[plus minus]15 GPa) pressure. This conclusion is based on extensive local-density-functional total-energy calculations for polymeric structures (including that of black phosphorus, and another with all [ital gauche] dihedral angles) and diatomic structures (including that of the observed high-pressure [var epsilon]-N[sub 2] phase). We believe the diatomic phase of nitrogen, observed up to 180 GPa and room temperature, to be metastable at these conditions, and that such hysteresis enhances the prospects for the existence of a metastable polymeric form of nitrogen at ambient conditions. In this regard, we show that the black-phosphorus and cubic [ital gauche] polymeric forms of nitrogen would encounter significant barriers along high-symmetry paths to dimerization at atmospheric pressure.

• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 6958714
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 46:22; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
CHEMICAL REACTIONS
ELEMENTS
LATTICE PARAMETERS
NITROGEN
NONMETALS
PHASE TRANSFORMATIONS
POLYMERIZATION
PRESSURE DEPENDENCE
VERY HIGH PRESSURE