TY - JOUR
T1 - Carbon-doped K4 nitrogen
T2 - A novel high energy density material
AU - Wen, Bin
AU - Takami, Seiichi
AU - Kawazoe, Yoshiyuki
AU - Adschiri, Tadafumi
N1 - Funding Information:
The authors acknowledge financial support from the Japan Science and Technology Agency Core Research for Evolutional Science and Technology (JST-CREST) program and a Grant-in-Aid for Scientific Research (KAKENHI) (No. 21 656 203 ). We acknowledge the staff of the Center for Computational Materials Science, Institute for Materials Research of Tohoku University for assistance with using the computing facilities.
PY - 2011/4/20
Y1 - 2011/4/20
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2011.02.042
DO - 10.1016/j.cplett.2011.02.042
M3 - Article
AN - SCOPUS:79954624851
SN - 0009-2614
VL - 506
SP - 175
EP - 178
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -