corner
corner
APS » Journals » Phys. Rev. B » Volume 68 » Issue 2
< Previous Article | Next Article >

Phys. Rev. B 68, 024110 (2003) [4 pages]

Density-functional study of nonmolecular phases of nitrogen: Metastable phase at low pressure

Download: PDF (133 kB) Buy this article Export: BibTeX or EndNote (RIS)

M. M. G. Alemany*
Instituto de Engenharia de Sistemas e Computadores, Rua Alves Redol 9, 1000-029 Lisboa, Portugal

José Luís Martins
Instituto de Engenharia de Sistemas e Computadores, Rua Alves Redol 9, 1000-029 Lisboa, Portugal
Departamento de Física, Instituto Superior Técnico, Av. Rovisco Pais, 1049-001 Lisboa, Portugal

Received 18 December 2002; published 31 July 2003

In first-principles variable-cell-shape molecular dynamics simulations and structural optimizations of nitrogen at pressures of 0–500 GPa, the phase with lowest enthalpy at high pressures, BP, was found to transform at low pressures into a new, metastable, metallic phase with a chainlike structure. The latter may possibly be related to a metastable nonmolecular phase that was recently observed experimentally at low temperatures and pressures.

© 2003 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.68.024110
DOI:
10.1103/PhysRevB.68.024110
PACS:
62.50.+p, 61.50.Ks, 71.20.Ps, 71.15.Pd

*Present address: Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455 and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA.

 
< Previous Article | Next Article >