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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
Source PublicationNATURE COMMUNICATIONS
ISSN2041-1723
Volume9Pages:6
Corresponding AuthorGregoryanz, Eugene(eugene@issp.ac.cn)
AbstractNitrogen 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.
Funding OrganizationEPSRC ; 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
WOS KeywordCRYSTAL-STRUCTURE ; HIGH-PRESSURE ; POLYMERIC NITROGEN ; PRINCIPLES ; GPA
Indexed BySCI
Language英语
Funding ProjectEPSRC[EP/P022561/1] ; EPSRC[EP/L504956/1] ; EPSRC[EP/M506515/1] ; EPSRC[EP/P020194] ; DOE FES[FWP100182] ; ERC grant Hecate
Funding OrganizationEPSRC ; 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 Research AreaScience & Technology - Other Topics
WOS SubjectMultidisciplinary Sciences
WOS IDWOS:000449627800012
PublisherNATURE PUBLISHING GROUP
Citation statistics
Document Type期刊论文
Identifierhttp://ir.hfcas.ac.cn:8080/handle/334002/34483
Collection中科院固体物理研究所
Corresponding AuthorGregoryanz, Eugene
Affiliation1.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
Recommended Citation
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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