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Calcium orthocarbonate, Ca2CO4-Pnma: A potential host for subducting carbon in the transition zone and lower mantle. / Sagatova, Dinara; Shatskiy, Anton; Sagatov, Nursultan et al.

In: Lithos, Vol. 370-371, 105637, 01.10.2020.

Research output: Contribution to journal › Article › peer-review

Harvard

Sagatova, D, Shatskiy, A, Sagatov, N, Gavryushkin, PN & Litasov, KD 2020, 'Calcium orthocarbonate, Ca2CO4-Pnma: A potential host for subducting carbon in the transition zone and lower mantle', Lithos, vol. 370-371, 105637. https://doi.org/10.1016/j.lithos.2020.105637

APA

Sagatova, D., Shatskiy, A., Sagatov, N., Gavryushkin, P. N., & Litasov, K. D. (2020). Calcium orthocarbonate, Ca2CO4-Pnma: A potential host for subducting carbon in the transition zone and lower mantle. Lithos, 370-371, [105637]. https://doi.org/10.1016/j.lithos.2020.105637

Vancouver

Sagatova D, Shatskiy A, Sagatov N, Gavryushkin PN, Litasov KD. Calcium orthocarbonate, Ca2CO4-Pnma: A potential host for subducting carbon in the transition zone and lower mantle. Lithos. 2020 Oct 1;370-371:105637. doi: 10.1016/j.lithos.2020.105637

Author

Sagatova, Dinara ; Shatskiy, Anton ; Sagatov, Nursultan et al. / Calcium orthocarbonate, Ca2CO4-Pnma: A potential host for subducting carbon in the transition zone and lower mantle. In: Lithos. 2020 ; Vol. 370-371.

BibTeX

@article{eb171fe01fd047168a1086f4e5e71bad,
title = "Calcium orthocarbonate, Ca2CO4-Pnma: A potential host for subducting carbon in the transition zone and lower mantle",
abstract = "A novel structure of calcium orthocarbonate Ca2CO4-Pnma has been discovered using ab-initio crystal structure prediction methods (AIRSS and USPEX) based on the density functional theory. This phase appears above 13 GPa and remains stable to at least 50 GPa and 2000 K according to the calculations within quasi-harmonic approximation. Thus, the discovered phase can be stable at Earth's transition zone and lower mantle P-T conditions. The carbon atoms in the discovered phase are presented in 4-fold coordination, and its structure is similar to the high-pressure and high-temperature α'H-Ca2SiO4 phase.",
keywords = "CaCO, Density functional theory, Lower mantle, Orthocarbonate, Subduction, Transitions zone, HIGH-PRESSURE, INCLUSIONS, DIAMOND, Otthocarbonate, AB-INITIO, CACO3, POLYMORPHS, BRAZIL, PHASE, Ca2CO4, MINERALOGY, ARAGONITE",
author = "Dinara Sagatova and Anton Shatskiy and Nursultan Sagatov and Gavryushkin, {Pavel N.} and Litasov, {Konstantin D.}",
note = "Funding Information: We thank the Information Technology Centre of Novosibirsk State University for providing access to the cluster computational resources. This study was financially supported by the Russian Foundation for Basic Research (project No 20-03-00774). AS was supported by the state assignment of IGM SB RAS . KDL was supported by the state assignment of IHPP RAS. Publisher Copyright: {\textcopyright} 2020 Elsevier B.V. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.",
year = "2020",
month = oct,
day = "1",
doi = "10.1016/j.lithos.2020.105637",
language = "English",
volume = "370-371",
journal = "Lithos",
issn = "0024-4937",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Calcium orthocarbonate, Ca2CO4-Pnma: A potential host for subducting carbon in the transition zone and lower mantle

AU - Sagatova, Dinara

AU - Shatskiy, Anton

AU - Sagatov, Nursultan

AU - Gavryushkin, Pavel N.

AU - Litasov, Konstantin D.

N1 - Funding Information: We thank the Information Technology Centre of Novosibirsk State University for providing access to the cluster computational resources. This study was financially supported by the Russian Foundation for Basic Research (project No 20-03-00774). AS was supported by the state assignment of IGM SB RAS . KDL was supported by the state assignment of IHPP RAS. Publisher Copyright: © 2020 Elsevier B.V. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.

PY - 2020/10/1

Y1 - 2020/10/1

N2 - A novel structure of calcium orthocarbonate Ca2CO4-Pnma has been discovered using ab-initio crystal structure prediction methods (AIRSS and USPEX) based on the density functional theory. This phase appears above 13 GPa and remains stable to at least 50 GPa and 2000 K according to the calculations within quasi-harmonic approximation. Thus, the discovered phase can be stable at Earth's transition zone and lower mantle P-T conditions. The carbon atoms in the discovered phase are presented in 4-fold coordination, and its structure is similar to the high-pressure and high-temperature α'H-Ca2SiO4 phase.

AB - A novel structure of calcium orthocarbonate Ca2CO4-Pnma has been discovered using ab-initio crystal structure prediction methods (AIRSS and USPEX) based on the density functional theory. This phase appears above 13 GPa and remains stable to at least 50 GPa and 2000 K according to the calculations within quasi-harmonic approximation. Thus, the discovered phase can be stable at Earth's transition zone and lower mantle P-T conditions. The carbon atoms in the discovered phase are presented in 4-fold coordination, and its structure is similar to the high-pressure and high-temperature α'H-Ca2SiO4 phase.

KW - CaCO

KW - Density functional theory

KW - Lower mantle

KW - Orthocarbonate

KW - Subduction

KW - Transitions zone

KW - HIGH-PRESSURE

KW - INCLUSIONS

KW - DIAMOND

KW - Otthocarbonate

KW - AB-INITIO

KW - CACO3

KW - POLYMORPHS

KW - BRAZIL

KW - PHASE

KW - Ca2CO4

KW - MINERALOGY

KW - ARAGONITE

UR - http://www.scopus.com/inward/record.url?scp=85087006099&partnerID=8YFLogxK

U2 - 10.1016/j.lithos.2020.105637

DO - 10.1016/j.lithos.2020.105637

M3 - Article

AN - SCOPUS:85087006099

VL - 370-371

JO - Lithos

JF - Lithos

SN - 0024-4937

M1 - 105637

ER -

ID: 24616967