The polymerization of nitrogen in Li2N2 at high pressures

doi:10.1038/s41598-018-31355-z

CORC > 合肥物质科学研究院 > 中国科学院合肥物质科学研究院 > 中科院固体物理研究所

	The polymerization of nitrogen in Li2N2 at high pressures
	Zhang, Jie 2; Wang, Xianlong 1,2; Yang, Kaishuai 1,2; Cheng, Ya 1,2; Zeng, Zhi 1,2,3
刊名	SCIENTIFIC REPORTS
	2018-09-03
卷号	8 页码:6
ISSN号	2045-2322
DOI	10.1038/s41598-018-31355-z
通讯作者	Zeng, Zhi(zzeng@theory.issp.ac.cn)
英文摘要	The polymerization of nitrogen can be used as high energy density materials. The crystal structures of Li2N2 at high pressures are explored by using the first-principles method combined with evolutionary algorithm. The phase transitions Pmmm -> Immm -> Pnma -> Cmcm-1 -> I4(1)/acd are predicted in the pressure range of 0-300 GPa. Enthalpy calculations reveal that the tetragonal phase I4(1)/acd containing the spiral nitrogen chains is stable above 242 GPa, indicating that the polymerization of nitrogen is realized in Li2N2 under pressure.
资助项目	National Natural Science Foundation of China[11504381] ; National Natural Science Foundation of China[11534012] ; National Natural Science Foundation of China[11674329] ; Science Challenge Project[TZ2016001] ; Beijing Computational Science Research Center (CSRC)
WOS关键词	CRYSTAL-STRUCTURE PREDICTION ; DENSITY
WOS研究方向	Science & Technology - Other Topics
语种	英语
出版者	NATURE PUBLISHING GROUP
WOS记录号	WOS:000443477000028
资助机构	National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC) ; Beijing Computational Science Research Center (CSRC)
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/38573]
专题	合肥物质科学研究院_中科院固体物理研究所
通讯作者	Zeng, Zhi
作者单位	1.Univ Sci & Technol China, Hefei 230026, Anhui, Peoples R China 2.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Anhui, Peoples R China 3.Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Jie,Wang, Xianlong,Yang, Kaishuai,et al. The polymerization of nitrogen in Li2N2 at high pressures[J]. SCIENTIFIC REPORTS,2018,8:6.
APA	Zhang, Jie,Wang, Xianlong,Yang, Kaishuai,Cheng, Ya,&Zeng, Zhi.(2018).The polymerization of nitrogen in Li2N2 at high pressures.SCIENTIFIC REPORTS,8,6.
MLA	Zhang, Jie,et al."The polymerization of nitrogen in Li2N2 at high pressures".SCIENTIFIC REPORTS 8(2018):6.