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).

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.
Ferropericlase (Mg,Fe)O, LS
(Mg₁₋ₓFeₓ)O with x = 0.1875, in low spin state.
Ferropericlase MgO
MgO, endmember of ferropericlase.
Perovskite MgSiO₃
MgSiO₃, endmember of perovskite
Perovskite (Mg,Fe²⁺)SiO₃, HS
(Mg₁₋ₓ,Fe²⁺ₓ)SiO₃, x = 0.125, HS on A and B sites
Perovskite (Mg,Fe³⁺)(Si,Fe³⁺)O₃, HS
(Mg₁₋ₓFe³⁺ₓ)(Si₁₋ₓFe³⁺ₓ)O₃, x = 0.125, HS on A and B sites
Perovskite (Mg,Fe³⁺)(Si,Fe³⁺)O₃, LS
(Mg₁₋ₓFe³⁺ₓ)(Si₁₋ₓFe³⁺ₓ)O₃, x = 0.125, HS on the A site and LS on the B-site
Perovskite (Mg,Al)(Si,Al)O₃
(Mg₁₋ₓAlₓ)(Si₁₋ₓAlₓ)O₃, x = 0.125.
Perovskite (Mg,Fe³⁺)(Si,Al)O₃
(Mg₁₋ₓFe³⁺ₓ)(Si₁₋ₓAlₓ)O₃, x = 0.125.
Post-Perovskite MgSiO₃
MgSiO₃, endmember of post-perovskite
Post-Perovskite (Mg,Fe²⁺)SiO₃
(Mg₁₋ₓ,Fe²⁺ₓ)SiO₃, x = 0.125. HS on A and B sites
Post-Perovskite (Mg,Fe³⁺)(Si,Fe³⁺)O₃
(Mg₁₋ₓFe³⁺ₓ)(Si₁₋ₓFe³⁺ₓ)O₃, x = 0.125. HS on A and B sites.
Post-Perovskite (Mg,Al)(Si,Al)O₃
(Mg₁₋ₓAlₓ)(Si₁₋ₓAlₓ)O₃, x = 0.125.
Post-Perovskite (Mg,Fe³⁺)(Si,Al)O₃
(Mg₁₋ₓFe³⁺ₓ)(Si₁₋ₓAlₓ)O₃, x = 0.125
Forsterite Mg₂SiO₄ LDA
Forsterite calculated using LDA functionals. More, view paper1 and paper2.
Forsterite Mg₂SiO₄ GGA
Forsterite calculated using GGA functionals. More, view paper.
Wadsleyite Mg₂SiO₄ LDA
Wadsleyite calculated using LDA functionals. More, view paper1 and paper2.
Wadsleyite Mg₂SiO₄ GGA
Wadsleyite calculated using GGA functionals. More, view paper.
Mg₂SiO₄ at Ultra High Pressure
Details will be added soon.
MgO-B1
Details will be added soon.
MgO-B2 at Ultra High Pressure
Details will be added soon.
MgSi₂O₅ at Ultra High Pressure
Details will be added soon.
Mg₂SiO₄ at Ultra High Pressure
Details will be added soon.
PPv at Ultra High Pressure
Details will be added soon.
SiO₂ at Ultra High Pressure
view paper.