AB-Initio Based Simulations of High-Pressure Phases of Nitrogen

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Authors
  1. Zahariev, F.
  2. Hu, A.
  3. Hooper, J.
  4. Woo, T.
  5. Zhang, F.
Corporate Authors
Defence R&D Canada - Suffield, Ralston ALTA (CAN)
Abstract
Three new phases of polymeric nitrogen, found by first-principles DFT calculations at high pressure, are reported. The first, that has been labeled the “layered boat” (LB) phase consists of two-dimensional layers of periodically replicated N6-rings where the six-membered rings are all in a boat conformation. The other two new phases found are: 1) a 3-dimensional web of chaired N6-rings (CW or chaired web), ii) quasi-one-dimensional chains of chained N6-rings (CC or chaired chains). The energies, volumes and enthalpies of the new phases at 0GPa and 20GPa are listed and compared to the respective values of several other reported nitrogen phases.
Report Number
DRDC-SUFFIELD-SL-2005-066 — Scientific Literature
Date of publication
15 Sep 2006
Number of Pages
5
DSTKIM No
CA027960
CANDIS No
525845
Format(s):
Hardcopy;Document Image stored on Optical Disk

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