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

Dinara Sagatova, Anton Shatskiy, Nursultan Sagatov, Pavel N. Gavryushkin, Konstantin D. Litasov

Результат исследования: Научные публикации в периодических изданияхстатья

1 Цитирования (Scopus)

Аннотация

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.

Язык оригиналаанглийский
Номер статьи105637
Число страниц5
ЖурналLithos
Том370-371
DOI
СостояниеОпубликовано - 1 окт 2020

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