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Raman spectroscopy and x-ray diffraction of sp(3) CaCO3 at lower mantle pressures
Lobanov, Sergey S.1,2; Dong, Xiao3; Martirosyan, Naira S.1,2; Samtsevich, Artem I.4; Stevanovic, Vladan5; Gavryushkin, Pavel N.2,6; Litasov, Konstantin D.2,6; Greenberg, Eran7; Prakapenka, Vitali B.7; Oganov, Artem R.4,8,9,10; Goncharov, Alexander F.1,11
2017-09-01
Source PublicationPHYSICAL REVIEW B
Volume96Issue:10
AbstractThe exceptional ability of carbon to form sp(2) and sp(3) bonding states leads to a great structural and chemical diversity of carbon-bearing phases at nonambient conditions. Here we use laser-heated diamond-anvil cells combined with synchrotron x-ray diffraction, Raman spectroscopy, and first-principles calculations to explore phase transitions in CaCO3 at P > 40 GPa. We find that postaragonite CaCO3 transforms to the previously predicted P2(1)/c CaCO3 with sp(3)-hybridized carbon at 105 GPa (similar to 30 GPa higher than the theoretically predicted crossover pressure). The lowest-enthalpy transition path to P2(1)/c CaCO3 includes reoccurring sp(2) and sp3 CaCO3 intermediate phases and transition states, as revealed by our variable-cell nudged-elastic-band simulation. Raman spectra of P2(1)/c CaCO3 show an intense band at 1025 cm(-1), which we assign to the symmetric -O stretching vibration based on empirical and first-principles calculations. This Raman band has a frequency that is similar to 20% lower than the symmetric C-O stretching in sp(2) CaCO3 due to the C-O bond length increase across the sp(2)-sp(3) transition and can be used as a fingerprint of tetrahedrally coordinated carbon in other carbonates.
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
Funding OrganizationNational Science Foundation(NSF EAR/IF 1531583 ; National Science Foundation(NSF EAR/IF 1531583 ; Army Research Office(56122-CH-H) ; Army Research Office(56122-CH-H) ; Carnegie Institution of Washington ; Carnegie Institution of Washington ; Deep Carbon Observatory ; Deep Carbon Observatory ; State Assignment Project(0330-2014-0013) ; State Assignment Project(0330-2014-0013) ; National Science Foundation Division of Earth Sciences(EAR-1128799) ; National Science Foundation Division of Earth Sciences(EAR-1128799) ; Department of Energy Geosciences(DE-FG02-94ER14466) ; Department of Energy Geosciences(DE-FG02-94ER14466) ; DOE Office of Science(DE-AC02-06CH11357) ; DOE Office of Science(DE-AC02-06CH11357) ; Ministry of Education and Science of the Russian Federation(14.B25.31.0032 ; Ministry of Education and Science of the Russian Federation(14.B25.31.0032 ; Chinese Academy of Sciences(2011T2J20 ; Chinese Academy of Sciences(2011T2J20 ; Recruitment Program of Foreign Expert ; Recruitment Program of Foreign Expert ; National Natural Science Foundation of China(21473211 ; National Natural Science Foundation of China(21473211 ; Russian Science Foundation(16-13-10459) ; Russian Science Foundation(16-13-10459) ; NSF EAR1520648 ; NSF EAR1520648 ; MK-3417.2017.5) ; MK-3417.2017.5) ; YZ201524) ; YZ201524) ; 11674330) ; 11674330) ; NSF EAR/IF-1128867 ; NSF EAR/IF-1128867 ; NSF EAR-1723160) ; NSF EAR-1723160) ; National Science Foundation(NSF EAR/IF 1531583 ; National Science Foundation(NSF EAR/IF 1531583 ; Army Research Office(56122-CH-H) ; Army Research Office(56122-CH-H) ; Carnegie Institution of Washington ; Carnegie Institution of Washington ; Deep Carbon Observatory ; Deep Carbon Observatory ; State Assignment Project(0330-2014-0013) ; State Assignment Project(0330-2014-0013) ; National Science Foundation Division of Earth Sciences(EAR-1128799) ; National Science Foundation Division of Earth Sciences(EAR-1128799) ; Department of Energy Geosciences(DE-FG02-94ER14466) ; Department of Energy Geosciences(DE-FG02-94ER14466) ; DOE Office of Science(DE-AC02-06CH11357) ; DOE Office of Science(DE-AC02-06CH11357) ; Ministry of Education and Science of the Russian Federation(14.B25.31.0032 ; Ministry of Education and Science of the Russian Federation(14.B25.31.0032 ; Chinese Academy of Sciences(2011T2J20 ; Chinese Academy of Sciences(2011T2J20 ; Recruitment Program of Foreign Expert ; Recruitment Program of Foreign Expert ; National Natural Science Foundation of China(21473211 ; National Natural Science Foundation of China(21473211 ; Russian Science Foundation(16-13-10459) ; Russian Science Foundation(16-13-10459) ; NSF EAR1520648 ; NSF EAR1520648 ; MK-3417.2017.5) ; MK-3417.2017.5) ; YZ201524) ; YZ201524) ; 11674330) ; 11674330) ; NSF EAR/IF-1128867 ; NSF EAR/IF-1128867 ; NSF EAR-1723160) ; NSF EAR-1723160)
DOI10.1103/PhysRevB.96.104101
WOS KeywordEARTHS LOWER MANTLE ; CRYSTAL-STRUCTURE PREDICTION ; ELASTIC BAND METHOD ; CALCITE-III ; CARBON ; TRANSITION ; PHASE ; ARAGONITE ; MAGNESITE ; DOLOMITE
Indexed BySCI
Language英语
Funding OrganizationNational Science Foundation(NSF EAR/IF 1531583 ; National Science Foundation(NSF EAR/IF 1531583 ; Army Research Office(56122-CH-H) ; Army Research Office(56122-CH-H) ; Carnegie Institution of Washington ; Carnegie Institution of Washington ; Deep Carbon Observatory ; Deep Carbon Observatory ; State Assignment Project(0330-2014-0013) ; State Assignment Project(0330-2014-0013) ; National Science Foundation Division of Earth Sciences(EAR-1128799) ; National Science Foundation Division of Earth Sciences(EAR-1128799) ; Department of Energy Geosciences(DE-FG02-94ER14466) ; Department of Energy Geosciences(DE-FG02-94ER14466) ; DOE Office of Science(DE-AC02-06CH11357) ; DOE Office of Science(DE-AC02-06CH11357) ; Ministry of Education and Science of the Russian Federation(14.B25.31.0032 ; Ministry of Education and Science of the Russian Federation(14.B25.31.0032 ; Chinese Academy of Sciences(2011T2J20 ; Chinese Academy of Sciences(2011T2J20 ; Recruitment Program of Foreign Expert ; Recruitment Program of Foreign Expert ; National Natural Science Foundation of China(21473211 ; National Natural Science Foundation of China(21473211 ; Russian Science Foundation(16-13-10459) ; Russian Science Foundation(16-13-10459) ; NSF EAR1520648 ; NSF EAR1520648 ; MK-3417.2017.5) ; MK-3417.2017.5) ; YZ201524) ; YZ201524) ; 11674330) ; 11674330) ; NSF EAR/IF-1128867 ; NSF EAR/IF-1128867 ; NSF EAR-1723160) ; NSF EAR-1723160) ; National Science Foundation(NSF EAR/IF 1531583 ; National Science Foundation(NSF EAR/IF 1531583 ; Army Research Office(56122-CH-H) ; Army Research Office(56122-CH-H) ; Carnegie Institution of Washington ; Carnegie Institution of Washington ; Deep Carbon Observatory ; Deep Carbon Observatory ; State Assignment Project(0330-2014-0013) ; State Assignment Project(0330-2014-0013) ; National Science Foundation Division of Earth Sciences(EAR-1128799) ; National Science Foundation Division of Earth Sciences(EAR-1128799) ; Department of Energy Geosciences(DE-FG02-94ER14466) ; Department of Energy Geosciences(DE-FG02-94ER14466) ; DOE Office of Science(DE-AC02-06CH11357) ; DOE Office of Science(DE-AC02-06CH11357) ; Ministry of Education and Science of the Russian Federation(14.B25.31.0032 ; Ministry of Education and Science of the Russian Federation(14.B25.31.0032 ; Chinese Academy of Sciences(2011T2J20 ; Chinese Academy of Sciences(2011T2J20 ; Recruitment Program of Foreign Expert ; Recruitment Program of Foreign Expert ; National Natural Science Foundation of China(21473211 ; National Natural Science Foundation of China(21473211 ; Russian Science Foundation(16-13-10459) ; Russian Science Foundation(16-13-10459) ; NSF EAR1520648 ; NSF EAR1520648 ; MK-3417.2017.5) ; MK-3417.2017.5) ; YZ201524) ; YZ201524) ; 11674330) ; 11674330) ; NSF EAR/IF-1128867 ; NSF EAR/IF-1128867 ; NSF EAR-1723160) ; NSF EAR-1723160)
WOS Research AreaPhysics
WOS SubjectPhysics, Condensed Matter
WOS IDWOS:000408825700001
Citation statistics
Document Type期刊论文
Identifierhttp://ir.hfcas.ac.cn:8080/handle/334002/33655
Collection中科院固体物理研究所
Affiliation1.Carnegie Inst Sci, Geophys Lab, Washington, DC 20015 USA
2.Russian Acad Sci, Sobolev Inst Geol & Mineral, Siberian Branch, 3 Prospekt Akad Koptyuga, Novosibirsk 630090, Russia
3.Ctr High Pressure Sci & Technol Adv Res, Beijing 100193, Peoples R China
4.Skolkovo Innovat Ctr, Skolkovo Inst Sci & Technol, 5 Nobel St, Moscow 143026, Russia
5.Colorado Sch Mines, Dept Met & Mat Engn, Golden, CO 80401 USA
6.Novosibirsk State Univ, Lab Expt Geochem & Petr Earths Mantle, Novosibirsk 630090, Russia
7.Univ Chicago, Ctr Adv Radiat Sources, Chicago, IL 60632 USA
8.Moscow Inst Phys & Technol, 9 Inst Lane, Dolgoprudny City 141700, Moscow Region, Russia
9.Northwestern Polytech Univ, Sch Mat Sci, Xian 710072, Shaanxi, Peoples R China
10.SUNY Stony Brook, Inst Adv Computat Sci, Ctr Mat Design, Dept Geosci, Stony Brook, NY 11794 USA
11.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Anhui, Peoples R China
Recommended Citation
GB/T 7714
Lobanov, Sergey S.,Dong, Xiao,Martirosyan, Naira S.,et al. Raman spectroscopy and x-ray diffraction of sp(3) CaCO3 at lower mantle pressures[J]. PHYSICAL REVIEW B,2017,96(10).
APA Lobanov, Sergey S..,Dong, Xiao.,Martirosyan, Naira S..,Samtsevich, Artem I..,Stevanovic, Vladan.,...&Goncharov, Alexander F..(2017).Raman spectroscopy and x-ray diffraction of sp(3) CaCO3 at lower mantle pressures.PHYSICAL REVIEW B,96(10).
MLA Lobanov, Sergey S.,et al."Raman spectroscopy and x-ray diffraction of sp(3) CaCO3 at lower mantle pressures".PHYSICAL REVIEW B 96.10(2017).
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