Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 132, Issue 2, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3290954
Keywords
ab initio calculations; crystal structure; density functional theory; elastic constants; enthalpy; heat of transformation; high-pressure solid-state phase transformations; mechanical stability; nitrogen; phonon dispersion relations; polymorphic transformations; polymorphism; space groups; thermal stability
Funding
- National Natural Science Foundation of China [10574053, 10674053]
- National Basic Research Program of China [2005CB724400]
- 2007 Cheung Kong Scholars Programme of China, Changjiang Scholar and Innovative Research Team in University [IRT0625]
- National Fund for Fostering Talents of Basic Science [J0730311]
Ask authors/readers for more resources
The search for the stable single-bonded (polymeric) solid nitrogen attracted much attention in view of its potential application as a high energy density material. In this study, the stability of different candidate polymeric structures of nitrogen has been studied using ab initio calculations based on density-functional theory for the first time, from the angles of thermodynamic stabilities, mechanical stabilities, and dynamical stabilities in the pressure range from 0 to 360 GPa, respectively. According to our results, only Cmcm, A7, rcg, cg, BP, P2(1)2(1)2(1), and Pba2 are competitive structures and more favorable than sc, ch, LB, and cw strcutrues; their stable pressure range were also presented. Among the competitive structures, BP, Pba2, and P2(1)2(1)2(1) are the novel ones for their enthalpies are lower than the cg structure above 170 GPa. We further identify that the P2(1)2(1)2(1) phase can transform to cg structure at pressure below 60 GPa. Also a new phase transition sequence with increasing pressure has been presented, which is from the molecular phase epsilon-N-2 to cg at 47 GPa, to Pba2 at 170 GPa, and then to P2(1)2(1)2(1) at 307 GPa.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available