Carbon-doped K4 nitrogen: A novel high energy density material

Bin Wen, Seiichi Takami, Yoshiyuki Kawazoe, Tadafumi Adschiri

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

The structural stability of K4 nitrogen was studied by performing first-principles calculations. The total energy as a function of isotropic deformations and volume-conserving tetragonal and trigonal deformations was calculated. The total energy was a minimum under all three deformations, suggesting that K4 nitrogen is a mechanically stable phase. However, the results of phonon dispersion calculations indicated that it is dynamically unstable. Our results also indicated that structural stability can be maintained by doping the K4 nitrogen lattice with carbon, and that the resulting material will be a promising candidate as a high energy density material.

Original languageEnglish
Pages (from-to)175-178
Number of pages4
JournalChemical Physics Letters
Volume506
Issue number4-6
DOIs
Publication statusPublished - 2011 Apr 20

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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