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Structural transitions of calcium carbonate by molecular dynamics simulation

Elizaveta Sidler1*, Raffaela Cabriolu1*

1 Department of Physics, Norwegian University of Science and Technology (NTNU), Høgskoleringen 5, Trondheim, 7491, Norway

* Corresponding authors emails: elizaveta.sidler@ntnu.no, raffaela.cabriolu@ntnu.no
DOI10.24435/materialscloud:ft-57 [version v2]

Publication date: Aug 21, 2024

How to cite this record

Elizaveta Sidler, Raffaela Cabriolu, Structural transitions of calcium carbonate by molecular dynamics simulation, Materials Cloud Archive 2024.126 (2024), https://doi.org/10.24435/materialscloud:ft-57

Description

Calcium carbonate (CaCO₃) plays a crucial role in the global carbon cycle, and its phase diagram is of significant scientific interest. We used molecular dynamics to investigate selected structural phase transitions of calcium carbonate. Using the Raiteri potential, we explored the structural transitions occurring at the constant pressure of 1 bar, with temperatures ranging from 300 to 2500 K, and at the constant temperature of 1600 K, with pressures ranging from 0 to 13 GPa. With increasing temperature, the transitions between calcite, CaCO₃-IV, and CaCO₃-V were characterized. In the calcite structure, the carbonate ions are ordered in a planar triangular arrangement, alternating with layers of calcium ions. As the temperature increases, the transition from calcite to CaCO₃-IV occurs, leading to partial disordering of the carbonate ions. At higher temperatures, CaCO₃-IV transforms into CaCO₃-V. Through free energy analysis, we classified the latter transition as a continuous phase transition. At a temperature of 2000 K, a 'disordered CaCO₃' structure appears, characterized by low order within the calcium and carbonate sublattices and the free rotation of the carbonate ions. With increasing pressure, two calcium carbonate transformations were observed. At P = 2 GPa, the CaCO₃-V phase undergoes a phase transition into CaCO₃-IV, demonstrating that the model can describe the transition between these two phases as pressure- and temperature-driven. At P = 4.25 GPa, CaCO₃-IV undergoes a phase transition into the CaCO₃-Vb phase. This transition is classified as first-order based on free energy calculations.

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Files

File name Size Description
README.txt
MD5md5:60871f1afb5cc38dc5eabb769b8f9ae1
1.2 KiB Description of attached files
in_temp.lammps
MD5md5:0f457dc11b373715269051d2f3b7e4d6
3.1 KiB LAMMPS input file (molecular dynamics simulations at different temperatures and a pressure of 1 bar)
in_press.lammps
MD5md5:92359248aecfd7fe741bccec47299bd1
3.1 KiB LAMMPS input file (molecular dynamics simulations at a temperature of 1600 K and different pressures)
npt_T_300_Np_3360.data
MD5md5:eaeba29dce1ad2b8fdae88a2b0c8d7c0
549.3 KiB LAMMPS configuration file (system with 3360 particles equilibrated at a temperature of 300 K and a pressure of 1 bar)
npt_T_300_Np_9900.data
MD5md5:942bfbce71eca05a7bb681f60ec05022
1.6 MiB LAMMPS configuration file (system with 9900 particles equilibrated at a temperature of 300 K and a pressure of 1 bar)
npt_T_300_Np_14520.data
MD5md5:6c4347da8c6350e1763c3af21fd766a6
2.4 MiB LAMMPS configuration file (system with 14520 particles equilibrated at a temperature of 300 K and a pressure of 1 bar)
npt_T_1600_Np_15360.data
MD5md5:496658f1064fe4c314fc881b0238615b
2.5 MiB LAMMPS configuration file (system with 15360 particles equilibrated at a temperature of 1600 K and a pressure of 1 bar)
npt_T_1300_IV.data
MD5md5:dc82e58a85d994b910cda49e140e95e4
1.6 MiB LAMMPS configuration file of phase IV (system with 9900 particles equilibrated at a temperature of 1300 K and a pressure of 1 bar)
npt_T_1700_V.data
MD5md5:be8ed516efe1cb45b60d92b45bba41dc
1.6 MiB LAMMPS configuration file of phase V (system with 9900 particles equilibrated at a temperature of 1700 K and a pressure of 1 bar)
npt_P_6_Vb.data
MD5md5:207dc8f785823f7b1f6fa584ffb221ba
1.6 MiB LAMMPS configuration file of phase Vb (system with 9900 particles equilibrated at a temperature of 1600 K and a pressure of 6 GPa)
plumed_temp.dat
MD5md5:0f32696e157eeb53c4f9b9684d9b8992
487 Bytes PLUMED input file (metadynamics simulations for temperature-driven transitions)
plumed_press.dat
MD5md5:6449c08e163c62cac23b10ba3d6b0254
497 Bytes PLUMED input file (metadynamics simulations for pressure-driven transitions)
index.ndx
MD5md5:813c0d9a4df4200b2d48cb7ec7bed1d5
47.3 KiB 'index' file required by PLUMED

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

Keywords

calcium carbonate phase transitions molecular dynamics metadynamics high pressure high temperature

Version history:

2024.126 (version v2) [This version] Aug 21, 2024 DOI10.24435/materialscloud:ft-57
2024.125 (version v1) Aug 20, 2024 DOI10.24435/materialscloud:mq-3k