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Unusually complex phase of dense nitrogen at extreme conditions
Turnbull, Robin1,2; Hanfland, Michael3; Binns, Jack4; Martinez-Canales, Miguel1,2; Frost, Mungo1,2,5; Marques, Miriam1,2; Howie, Ross T.4; Gregoryanz, Eugene6
2018-11-09
发表期刊NATURE COMMUNICATIONS
ISSN2041-1723
卷号9页码:6
通讯作者Gregoryanz, Eugene(eugene@issp.ac.cn)
摘要Nitrogen exhibits an exceptional polymorphism under extreme conditions, making it unique amongst the elemental diatomics and a valuable testing system for experiment-theory comparison. Despite attracting considerable attention, the structures of many high-pressure nitrogen phases still require unambiguous determination. Here, we report the structure of the elusive high-pressure high-temperature polymorph iota-N-2 at 56 GPa and ambient temperature, determined by single crystal X-ray diffraction, and investigate its properties using ab initio simulations. We find that iota-N-2 is characterised by an extraordinarily large unit cell containing 48 N-2 molecules. Geometry optimisation favours the experimentally determined structure and density functional theory calculations find iota-N-2 to have the lowest enthalpy of the molecular nitrogen polymorphs that exist between 30 and 60 GPa. The results demonstrate that very complex structures, similar to those previously only observed in metallic elements, can become energetically favourable in molecular systems at extreme pressures and temperatures.
资助者EPSRC ; EPSRC ; EPSRC ; EPSRC ; DOE FES ; DOE FES ; DOE FES ; DOE FES ; ERC grant Hecate ; ERC grant Hecate ; ERC grant Hecate ; ERC grant Hecate ; EPSRC ; EPSRC ; EPSRC ; EPSRC ; DOE FES ; DOE FES ; DOE FES ; DOE FES ; ERC grant Hecate ; ERC grant Hecate ; ERC grant Hecate ; ERC grant Hecate ; EPSRC ; EPSRC ; EPSRC ; EPSRC ; DOE FES ; DOE FES ; DOE FES ; DOE FES ; ERC grant Hecate ; ERC grant Hecate ; ERC grant Hecate ; ERC grant Hecate ; EPSRC ; EPSRC ; EPSRC ; EPSRC ; DOE FES ; DOE FES ; DOE FES ; DOE FES ; ERC grant Hecate ; ERC grant Hecate ; ERC grant Hecate ; ERC grant Hecate
DOI10.1038/s41467-018-07074-4
关键词[WOS]CRYSTAL-STRUCTURE ; HIGH-PRESSURE ; POLYMERIC NITROGEN ; PRINCIPLES ; GPA
收录类别SCI
语种英语
资助项目EPSRC[EP/P022561/1] ; EPSRC[EP/L504956/1] ; EPSRC[EP/M506515/1] ; EPSRC[EP/P020194] ; DOE FES[FWP100182] ; ERC grant Hecate
资助者EPSRC ; EPSRC ; EPSRC ; EPSRC ; DOE FES ; DOE FES ; DOE FES ; DOE FES ; ERC grant Hecate ; ERC grant Hecate ; ERC grant Hecate ; ERC grant Hecate ; EPSRC ; EPSRC ; EPSRC ; EPSRC ; DOE FES ; DOE FES ; DOE FES ; DOE FES ; ERC grant Hecate ; ERC grant Hecate ; ERC grant Hecate ; ERC grant Hecate ; EPSRC ; EPSRC ; EPSRC ; EPSRC ; DOE FES ; DOE FES ; DOE FES ; DOE FES ; ERC grant Hecate ; ERC grant Hecate ; ERC grant Hecate ; ERC grant Hecate ; EPSRC ; EPSRC ; EPSRC ; EPSRC ; DOE FES ; DOE FES ; DOE FES ; DOE FES ; ERC grant Hecate ; ERC grant Hecate ; ERC grant Hecate ; ERC grant Hecate
WOS研究方向Science & Technology - Other Topics
WOS类目Multidisciplinary Sciences
WOS记录号WOS:000449627800012
出版者NATURE PUBLISHING GROUP
引用统计
文献类型期刊论文
条目标识符http://ir.hfcas.ac.cn:8080/handle/334002/34483
专题中科院固体物理研究所
通讯作者Gregoryanz, Eugene
作者单位1.Univ Edinburgh, Ctr Sci Extreme Condit, Edinburgh, Midlothian, Scotland
2.Univ Edinburgh, Sch Phys & Astron, Edinburgh, Midlothian, Scotland
3.European Synchrotron Radiat Facil, Grenoble, France
4.Ctr High Pressure Sci & Technol Adv Res, Shanghai, Peoples R China
5.SLAC Natl Accelerator Lab, Menlo Pk, CA USA
6.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei, Anhui, Peoples R China
推荐引用方式
GB/T 7714
Turnbull, Robin,Hanfland, Michael,Binns, Jack,et al. Unusually complex phase of dense nitrogen at extreme conditions[J]. NATURE COMMUNICATIONS,2018,9:6.
APA Turnbull, Robin.,Hanfland, Michael.,Binns, Jack.,Martinez-Canales, Miguel.,Frost, Mungo.,...&Gregoryanz, Eugene.(2018).Unusually complex phase of dense nitrogen at extreme conditions.NATURE COMMUNICATIONS,9,6.
MLA Turnbull, Robin,et al."Unusually complex phase of dense nitrogen at extreme conditions".NATURE COMMUNICATIONS 9(2018):6.
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