Polymeric nitrogen

Conference · Sun Jul 10 04:00:00 EDT 1994 · AIP Conference Proceedings (American Institute of Physics); (United States)

OSTI ID:7017062

Mailhiot, C; Yang, L H; McMahan, A K; Barbee, III, T W ^[1]

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1. Physical Sciences Department, Lawrence Livermore National Laboratory, University of California, P.O. Box 808, 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). Our results suggest that the diatomic phase of nitrogen, observed up to 180 GPa and room temperature, is metastable at these conditions, and that such hysteresis enhances the prospects for the existence of a metastable polymeric form of nitrogen at ambient conditions. [copyright] 1994 American Institute of Physics

• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 7017062
• Report Number(s): CONF-921145--
• Conference Information: Journal Name: AIP Conference Proceedings (American Institute of Physics); (United States) Journal Volume: 309:1
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360606* -- Other Materials-- Physical Properties-- (1992-)
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
ENERGY LEVELS
GROUND STATES
NITROGEN
NONMETALS
PHASE STUDIES
POLYMERS
PRESSURE DEPENDENCE
VERY HIGH PRESSURE