A novel low compressible and superhard carbon nitride: Body-centered tetragonal CN2

	A novel low compressible and superhard carbon nitride: Body-centered tetragonal CN2
	Li Q ; Liu HY ; Zhou D ; Zheng WT ; Wu ZJ ; Ma YM
刊名	physical chemistry chemical physics
	2012
卷号	14 期号:37 页码:13081-13087
关键词	STRUCTURAL TRANSFORMATION ELECTRON LOCALIZATION CRYSTAL-STRUCTURE PHASE-TRANSITION FLUID NITROGEN HIGH-PRESSURES THIN-FILMS C3N4 DIAMOND STATE
ISSN号	1463-9076
通讯作者	wu zj
中文摘要	a novel body-centered tetragonal cn2 (4 units per cell), named as bct-cn2, has been predicted here using our newly developed particle swarm optimization algorithm for crystal structure prediction. bct-cn2 is energetically much superior (3.022 ev per f.u.) to previously proposed pyrite structure and stable against decomposition into a mixture of diamond + n-2 or 1/3(c3n4 + n-2) above 45.4 gpa. no imaginary phonon frequencies in the whole brillouin zone indicate bct-cn2 is dynamically stable. the electronic calculations indicate that bct-cn2 is a wide gap dielectric material with an indirect band gap of 3.6 ev. the ideal tensile, shear, and compressive strength at large strains of bct-cn2 are examined to understand further the microscopic mechanism of the structural deformation. strikingly, it is found that bct-cn2 has high calculated ideal strength, bulk modulus, shear modulus, and simulated hardness, indicating its very incompressible and superhard nature. the results provide new thoughts for designing and synthesizing novel superhard carbon nitrides, and insights for understanding the mechanical properties.
收录类别	SCI收录期刊论文
语种	英语
WOS记录号	WOS:000308101100047
公开日期	2013-06-30
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/48465]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Li Q,Liu HY,Zhou D,et al. A novel low compressible and superhard carbon nitride: Body-centered tetragonal CN2[J]. physical chemistry chemical physics,2012,14(37):13081-13087.
APA	Li Q,Liu HY,Zhou D,Zheng WT,Wu ZJ,&Ma YM.(2012).A novel low compressible and superhard carbon nitride: Body-centered tetragonal CN2.physical chemistry chemical physics,14(37),13081-13087.
MLA	Li Q,et al."A novel low compressible and superhard carbon nitride: Body-centered tetragonal CN2".physical chemistry chemical physics 14.37(2012):13081-13087.