Systematic Method of New Phases of Polymeric Nitrogen under High Pressure

PDF

Authors
  1. Zahariev, F.
  2. Dudiy, S.V.
  3. Hooper, J.
  4. Zhang, F.
  5. Woo, T.
Corporate Authors
Defence R&D Canada - Suffield, Ralston ALTA (CAN);Ottawa Univ, Ottawa ONT (CAN) Dept of Chemistry
Abstract
A systematic method to unravel a large class of single-bonded (SB) polymeric phases of nitrogen under high pressure is presented. The approach is based on the combinatorial generation of different Peierls-like distortions of a given reference structure that maintain the threefold connectivity of SB nitrogen, followed by first-principles calculations. Using an eight atom simple cubic reference structure, the approach not only recovers all four SB nitrogen phases reported to date, but eight new metastable structures (confirmed by phonon density of states calculations) are found. Basic properties of the structures are computed and the trends analyzed. Extensions to the method are straightforward and should lead to the discovery of more phases of polynitrogen.
Report Number
DRDC-SUFFIELD-SL-2006-075 — Scientific Literature
Date of publication
13 Oct 2006
Number of Pages
4
DSTKIM No
CA033926
CANDIS No
533305
Format(s):
Document Image stored on Optical Disk

Permanent link

Document 1 of 1

Date modified: