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  4. 中科院固体物理研究所
The polymerization of nitrogen in Li2N2 at high pressures

文献类型：期刊论文

作者Zhang, Jie2; Wang, Xianlong1,2; Yang, Kaishuai1,2; Cheng, Ya1,2; Zeng, Zhi1,2,3
刊名SCIENTIFIC REPORTS
出版日期2018-09-03
卷号8页码:6
ISSN号2045-2322
DOI10.1038/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.
WOS关键词CRYSTAL-STRUCTURE PREDICTION ; DENSITY
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研究方向Science & Technology - Other Topics
语种英语
WOS记录号WOS:000443477000028
出版者NATURE PUBLISHING GROUP
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)
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.

入库方式： OAI收割

来源：合肥物质科学研究院

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