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  4. 中科院固体物理研究所
Raman spectroscopy and x-ray diffraction of sp(3) CaCO3 at lower mantle pressures

文献类型：期刊论文

作者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
刊名PHYSICAL REVIEW B
出版日期2017-09-01
卷号96期号:10
DOI10.1103/PhysRevB.96.104101
文献子类Article
英文摘要The 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.
WOS关键词EARTHS LOWER MANTLE ; CRYSTAL-STRUCTURE PREDICTION ; ELASTIC BAND METHOD ; CALCITE-III ; CARBON ; TRANSITION ; PHASE ; ARAGONITE ; MAGNESITE ; DOLOMITE
WOS研究方向Physics
语种英语
WOS记录号WOS:000408825700001
资助机构National Science Foundation(NSF EAR/IF 1531583 ; National Science Foundation(NSF EAR/IF 1531583 ; National Science Foundation(NSF EAR/IF 1531583 ; National Science Foundation(NSF EAR/IF 1531583 ; National Science Foundation(NSF EAR/IF 1531583 ; National Science Foundation(NSF EAR/IF 1531583 ; 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) ; Army Research Office(56122-CH-H) ; Army Research Office(56122-CH-H) ; Army Research Office(56122-CH-H) ; Army Research Office(56122-CH-H) ; Army Research Office(56122-CH-H) ; Army Research Office(56122-CH-H) ; Carnegie Institution of Washington ; Carnegie Institution of Washington ; Carnegie Institution of Washington ; Carnegie Institution of Washington ; Carnegie Institution of Washington ; Carnegie Institution of Washington ; Carnegie Institution of Washington ; Carnegie Institution of Washington ; Deep Carbon Observatory ; Deep Carbon Observatory ; Deep Carbon Observatory ; Deep Carbon Observatory ; Deep Carbon Observatory ; Deep Carbon Observatory ; Deep Carbon Observatory ; Deep Carbon Observatory ; State Assignment Project(0330-2014-0013) ; State Assignment Project(0330-2014-0013) ; State Assignment Project(0330-2014-0013) ; State Assignment Project(0330-2014-0013) ; State Assignment Project(0330-2014-0013) ; State Assignment Project(0330-2014-0013) ; 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) ; National Science Foundation Division of Earth Sciences(EAR-1128799) ; National Science Foundation Division of Earth Sciences(EAR-1128799) ; National Science Foundation Division of Earth Sciences(EAR-1128799) ; National Science Foundation Division of Earth Sciences(EAR-1128799) ; 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) ; Department of Energy Geosciences(DE-FG02-94ER14466) ; Department of Energy Geosciences(DE-FG02-94ER14466) ; Department of Energy Geosciences(DE-FG02-94ER14466) ; Department of Energy Geosciences(DE-FG02-94ER14466) ; 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) ; DOE Office of Science(DE-AC02-06CH11357) ; DOE Office of Science(DE-AC02-06CH11357) ; DOE Office of Science(DE-AC02-06CH11357) ; DOE Office of Science(DE-AC02-06CH11357) ; 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 ; 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 ; 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 ; 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 ; Chinese Academy of Sciences(2011T2J20 ; Chinese Academy of Sciences(2011T2J20 ; Chinese Academy of Sciences(2011T2J20 ; Chinese Academy of Sciences(2011T2J20 ; Chinese Academy of Sciences(2011T2J20 ; Chinese Academy of Sciences(2011T2J20 ; Recruitment Program of Foreign Expert ; Recruitment Program of Foreign Expert ; Recruitment Program of Foreign Expert ; Recruitment Program of Foreign Expert ; Recruitment Program of Foreign Expert ; Recruitment Program of Foreign Expert ; Recruitment Program of Foreign Expert ; Recruitment Program of Foreign Expert ; National Natural Science Foundation of China(21473211 ; National Natural Science Foundation of China(21473211 ; National Natural Science Foundation of China(21473211 ; National Natural Science Foundation of China(21473211 ; National Natural Science Foundation of China(21473211 ; National Natural Science Foundation of China(21473211 ; 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) ; Russian Science Foundation(16-13-10459) ; Russian Science Foundation(16-13-10459) ; Russian Science Foundation(16-13-10459) ; Russian Science Foundation(16-13-10459) ; Russian Science Foundation(16-13-10459) ; Russian Science Foundation(16-13-10459) ; NSF EAR1520648 ; NSF EAR1520648 ; NSF EAR1520648 ; NSF EAR1520648 ; NSF EAR1520648 ; NSF EAR1520648 ; NSF EAR1520648 ; NSF EAR1520648 ; MK-3417.2017.5) ; MK-3417.2017.5) ; MK-3417.2017.5) ; MK-3417.2017.5) ; MK-3417.2017.5) ; MK-3417.2017.5) ; MK-3417.2017.5) ; MK-3417.2017.5) ; YZ201524) ; YZ201524) ; YZ201524) ; YZ201524) ; YZ201524) ; YZ201524) ; YZ201524) ; YZ201524) ; 11674330) ; 11674330) ; 11674330) ; 11674330) ; 11674330) ; 11674330) ; 11674330) ; 11674330) ; NSF EAR/IF-1128867 ; NSF EAR/IF-1128867 ; NSF EAR/IF-1128867 ; NSF EAR/IF-1128867 ; NSF EAR/IF-1128867 ; NSF EAR/IF-1128867 ; NSF EAR/IF-1128867 ; NSF EAR/IF-1128867 ; NSF EAR-1723160) ; NSF EAR-1723160) ; NSF EAR-1723160) ; NSF EAR-1723160) ; NSF EAR-1723160) ; NSF EAR-1723160) ; NSF EAR-1723160) ; NSF EAR-1723160) ; National Science Foundation(NSF EAR/IF 1531583 ; National Science Foundation(NSF EAR/IF 1531583 ; National Science Foundation(NSF EAR/IF 1531583 ; National Science Foundation(NSF EAR/IF 1531583 ; National Science Foundation(NSF EAR/IF 1531583 ; National Science Foundation(NSF EAR/IF 1531583 ; 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) ; Army Research Office(56122-CH-H) ; Army Research Office(56122-CH-H) ; Army Research Office(56122-CH-H) ; Army Research Office(56122-CH-H) ; Army Research Office(56122-CH-H) ; Army Research Office(56122-CH-H) ; Carnegie Institution of Washington ; Carnegie Institution of Washington ; Carnegie Institution of Washington ; Carnegie Institution of Washington ; Carnegie Institution of Washington ; Carnegie Institution of Washington ; Carnegie Institution of Washington ; Carnegie Institution of Washington ; Deep Carbon Observatory ; Deep Carbon Observatory ; Deep Carbon Observatory ; Deep Carbon Observatory ; Deep Carbon Observatory ; Deep Carbon Observatory ; Deep Carbon Observatory ; Deep Carbon Observatory ; State Assignment Project(0330-2014-0013) ; State Assignment Project(0330-2014-0013) ; State Assignment Project(0330-2014-0013) ; State Assignment Project(0330-2014-0013) ; State Assignment Project(0330-2014-0013) ; State Assignment Project(0330-2014-0013) ; 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) ; National Science Foundation Division of Earth Sciences(EAR-1128799) ; National Science Foundation Division of Earth Sciences(EAR-1128799) ; National Science Foundation Division of Earth Sciences(EAR-1128799) ; National Science Foundation Division of Earth Sciences(EAR-1128799) ; 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) ; Department of Energy Geosciences(DE-FG02-94ER14466) ; Department of Energy Geosciences(DE-FG02-94ER14466) ; Department of Energy Geosciences(DE-FG02-94ER14466) ; Department of Energy Geosciences(DE-FG02-94ER14466) ; 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) ; DOE Office of Science(DE-AC02-06CH11357) ; DOE Office of Science(DE-AC02-06CH11357) ; DOE Office of Science(DE-AC02-06CH11357) ; DOE Office of Science(DE-AC02-06CH11357) ; 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 ; 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 ; 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 ; 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 ; Chinese Academy of Sciences(2011T2J20 ; Chinese Academy of Sciences(2011T2J20 ; Chinese Academy of Sciences(2011T2J20 ; Chinese Academy of Sciences(2011T2J20 ; Chinese Academy of Sciences(2011T2J20 ; Chinese Academy of Sciences(2011T2J20 ; Recruitment Program of Foreign Expert ; Recruitment Program of Foreign Expert ; Recruitment Program of Foreign Expert ; Recruitment Program of Foreign Expert ; Recruitment Program of Foreign Expert ; Recruitment Program of Foreign Expert ; Recruitment Program of Foreign Expert ; Recruitment Program of Foreign Expert ; National Natural Science Foundation of China(21473211 ; National Natural Science Foundation of China(21473211 ; National Natural Science Foundation of China(21473211 ; National Natural Science Foundation of China(21473211 ; National Natural Science Foundation of China(21473211 ; National Natural Science Foundation of China(21473211 ; 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) ; Russian Science Foundation(16-13-10459) ; Russian Science Foundation(16-13-10459) ; Russian Science Foundation(16-13-10459) ; Russian Science Foundation(16-13-10459) ; Russian Science Foundation(16-13-10459) ; Russian Science Foundation(16-13-10459) ; NSF EAR1520648 ; NSF EAR1520648 ; NSF EAR1520648 ; NSF EAR1520648 ; NSF EAR1520648 ; NSF EAR1520648 ; NSF EAR1520648 ; NSF EAR1520648 ; MK-3417.2017.5) ; MK-3417.2017.5) ; MK-3417.2017.5) ; MK-3417.2017.5) ; MK-3417.2017.5) ; MK-3417.2017.5) ; MK-3417.2017.5) ; MK-3417.2017.5) ; YZ201524) ; YZ201524) ; YZ201524) ; YZ201524) ; YZ201524) ; YZ201524) ; YZ201524) ; YZ201524) ; 11674330) ; 11674330) ; 11674330) ; 11674330) ; 11674330) ; 11674330) ; 11674330) ; 11674330) ; NSF EAR/IF-1128867 ; NSF EAR/IF-1128867 ; NSF EAR/IF-1128867 ; NSF EAR/IF-1128867 ; NSF EAR/IF-1128867 ; NSF EAR/IF-1128867 ; NSF EAR/IF-1128867 ; NSF EAR/IF-1128867 ; NSF EAR-1723160) ; NSF EAR-1723160) ; NSF EAR-1723160) ; NSF EAR-1723160) ; NSF EAR-1723160) ; NSF EAR-1723160) ; NSF EAR-1723160) ; NSF EAR-1723160)
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/33655]  
专题合肥物质科学研究院_中科院固体物理研究所
作者单位1.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
推荐引用方式
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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来源：合肥物质科学研究院

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