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	The polymerization of nitrogen in Li2N2 at high pressures
	Zhang, Jie1; Wang, Xianlong1,2; Yang, Kaishuai1,2; Cheng, Ya1,2; Zeng, Zhi1,2,3
	2018-09-03
发表期刊	SCIENTIFIC REPORTS
ISSN	2045-2322
通讯作者	Zeng, Zhi(zzeng@theory.issp.ac.cn)
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.
DOI	10.1038/s41598-018-31355-z
关键词[WOS]	CRYSTAL-STRUCTURE PREDICTION ; DENSITY
收录类别	SCI
语种	英语
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) ; 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)
项目资助者	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)
WOS研究方向	Science & Technology - Other Topics
WOS类目	Multidisciplinary Sciences
WOS记录号	WOS:000443477000028
出版者	NATURE PUBLISHING GROUP
引用统计	被引频次：4[WOS]   [WOS记录]     [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.hfcas.ac.cn:8080/handle/334002/38573
专题	中科院固体物理研究所
通讯作者	Zeng, Zhi
作者单位	1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Anhui, Peoples R China 2.Univ Sci & Technol China, Hefei 230026, 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.

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