First-principles study on the high-pressure physical properties of orthocarbonate Ca2CO4

Orthorhombic Ca 2 CO 4 is a recently discovered orthocarbonate whose high-pressure physical properties are critical for understanding the deep carbon cycle. Here, we study the structure, elastic and seismic properties of Ca 2 CO 4 - Pnma at 20–140 GPa using first-principles calculations, and compare...

Full description

Saved in:
Bibliographic Details
Published in:Scientific reports 2023-07, Vol.13 (1), p.11422-11422, Article 11422
Main Authors: Liu, Zi-Jiang, Li, Tian, Sun, Xiao-Wei, Zhang, Cai-Rong, Liu, Zhong-Li, Song, Ting, Wen, Xiao-Dong
Format: Article
Language:English
Subjects:
704/2151/2809
704/2151/330
Anisotropy
Approximation
Approximation method
Calcium carbonate
Carbon
Carbon cycle
Earth mantle
High pressure
High temperature
Humanities and Social Sciences
Lower mantle
multidisciplinary
Phase transitions
Physical properties
Science
Science (multidisciplinary)
Seismic properties
Wave velocity
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Orthorhombic Ca 2 CO 4 is a recently discovered orthocarbonate whose high-pressure physical properties are critical for understanding the deep carbon cycle. Here, we study the structure, elastic and seismic properties of Ca 2 CO 4 - Pnma at 20–140 GPa using first-principles calculations, and compare them with the results of CaCO 3 polymorphs. The results show that the structural parameters of Ca 2 CO 4 - Pnma are in good agreement with the experimental results. It could be the potential host of carbon in the Earth's mantle subduction slab, and its low wave velocity and small anisotropy may be the reason why it cannot be detected in seismic observation. The thermodynamic properties of Ca 2 CO 4 - Pnma at high temperature and high pressure are obtained using the quasi-harmonic approximation method. This study is helpful in understanding the behavior of Ca-carbonate in the Earth’s lower mantle conditions.
ISSN:2045-2322
2045-2322
DOI:10.1038/s41598-023-38604-w