Thermodynamic Calculations

Instructions
Instructions

The calculations you may perform on minerals listed below use inputs that have been previously generated by first principles calculations (vibrational density of states).
For more detailed information regarding the calculation and input, you can find references to the relevant papers on individual pages within each mineral.
Please note that our current version of this online tool does not account for the magnetic entropic contribution when calculating the free energy of magnetic systems.

We suggest that initially you use the default values as preset in the grids for calculations.




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Ferropericlase (Mg,Fe)O, HS
(Mg₁₋ₓFeₓ)O with x = 0.1875, in high spin state. View [paper].
Ferropericlase (Mg,Fe)O, LS
(Mg₁₋ₓFeₓ)O with x = 0.1875, in low spin state. View [paper].
Periclase MgO
MgO, periclase, as an endmember of ferropericlase. View [paper].
Perovskite MgSiO₃
MgSiO₃, endmember of perovskite. View [paper].
Fe²⁺-Perovskite (Mg,Fe²⁺)SiO₃, HS
(Mg₁₋ₓ,Fe²⁺ₓ)SiO₃, x = 0.125, HS on A and B sites. View [paper].
Fe³⁺-Perovskite (Mg,Fe³⁺)(Si,Fe³⁺)O₃, HS on B site.
(Mg₁₋ₓFe³⁺ₓ)(Si₁₋ₓFe³⁺ₓ)O₃, x = 0.125, HS on A and B sites. View [paper].
Fe³⁺-Perovskite (Mg,Fe³⁺)(Si,Fe³⁺)O₃, LS on B-site.
(Mg₁₋ₓFe³⁺ₓ)(Si₁₋ₓFe³⁺ₓ)O₃, x = 0.125, HS on the A site and LS on the B-site. View [paper].
Al-Perovskite (Mg,Al)(Si,Al)O₃
(Mg₁₋ₓAlₓ)(Si₁₋ₓAlₓ)O₃, x = 0.125. View [paper].
Fe³⁺,Al-Perovskite (Mg,Fe³⁺)(Si,Al)O₃
(Mg₁₋ₓFe³⁺ₓ)(Si₁₋ₓAlₓ)O₃, x = 0.125. View [paper].
Post-Perovskite MgSiO₃
MgSiO₃, endmember of post-perovskite. View [paper].
Fe²⁺-Post-Perovskite (Mg,Fe²⁺)SiO₃, HS
(Mg₁₋ₓ,Fe²⁺ₓ)SiO₃, x = 0.125. HS on A and B sites. View [paper].
Fe³⁺-Post-Perovskite (Mg,Fe³⁺)(Si,Fe³⁺)O₃, HS
(Mg₁₋ₓFe³⁺ₓ)(Si₁₋ₓFe³⁺ₓ)O₃, x = 0.125. HS on A and B sites. View [paper].