| Инд. авторы: | Sagatova D., Shatskiy A.F., Sagatov N.E., Gavryushkin P.N., Litasov K.D. |
| Заглавие: | Calcium orthocarbonate, Ca2CO4-Pnma: A potential host for subducting carbon in the transition zone and lower mantle |
| Библ. ссылка: | Sagatova D., Shatskiy A.F., Sagatov N.E., Gavryushkin P.N., Litasov K.D. Calcium orthocarbonate, Ca2CO4-Pnma: A potential host for subducting carbon in the transition zone and lower mantle // Lithos. - 2020. - Vol.370. - Art.105637. - ISSN 0024-4937. - EISSN 1872-6143. |
| Внешние системы: | DOI: 10.1016/j.lithos.2020.105637; WoS: 000558896300023; |
| Реферат: | eng: 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 alpha(H)'-Ca2SiO4 phase. (C) 2020 Elsevier B.V. All rights reserved.
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| Ключевые слова: | MINERALOGY; POLYMORPHS; CACO3; BRAZIL; ARAGONITE; PHASE; Otthocarbonate; INCLUSIONS; AB-INITIO; HIGH-PRESSURE; Density functional theory; Subduction; Lower mantle; Transitions zone; DIAMOND; Ca2CO4; |
| Издано: | 2020 |
| Физ. характеристика: | 105637 |