Source code for burnman.minerals.SLB_2011

# This file is part of BurnMan - a thermoelastic and thermodynamic toolkit
# for the Earth and Planetary Sciences
# Copyright (C) 2012 - 2017 by the BurnMan team, released under the GNU
# GPL v2 or later.


"""
SLB_2011
^^^^^^^^

Minerals from Stixrude & Lithgow-Bertelloni 2011 and references therein.
File autogenerated using SLBdata_to_burnman.py.
"""

from __future__ import absolute_import

from ..classes.mineral import Mineral
from ..classes.solution import Solution
from ..classes.solutionmodel import (
    IdealSolution,
    SymmetricRegularSolution,
    AsymmetricRegularSolution,
)
from ..utils.chemistry import dictionarize_formula, formula_mass

"""
SOLID SOLUTIONS
from inv251010 of HeFESTo
"""


[docs] class c2c_pyroxene(Solution): def __init__(self, molar_fractions=None): self.name = "C2/c pyroxene" self.solution_model = IdealSolution( endmembers=[ [hp_clinoenstatite(), "[Mg]2Si2O6"], [hp_clinoferrosilite(), "[Fe]2Si2O6"], ] ) Solution.__init__(self, molar_fractions=molar_fractions)
[docs] class ca_ferrite_structured_phase(Solution): def __init__(self, molar_fractions=None): self.name = "calcium ferrite structured phase" self.solution_model = IdealSolution( endmembers=[ [mg_ca_ferrite(), "[Mg]Al[Al]O4"], [fe_ca_ferrite(), "[Fe]Al[Al]O4"], [na_ca_ferrite(), "[Na]Al[Si]O4"], ] ) Solution.__init__(self, molar_fractions=molar_fractions)
[docs] class clinopyroxene(Solution): def __init__(self, molar_fractions=None): self.name = "clinopyroxene" self.solution_model = AsymmetricRegularSolution( endmembers=[ [diopside(), "[Ca][Mg][Si]2O6"], [hedenbergite(), "[Ca][Fe][Si]2O6"], [clinoenstatite(), "[Mg][Mg][Si]2O6"], [ca_tschermaks(), "[Ca][Al][Si1/2Al1/2]2O6"], [jadeite(), "[Na][Al][Si]2O6"], ], alphas=[1.0, 1.0, 1.0, 3.5, 1.0], energy_interaction=[ [0.0, 24.74e3, 26.0e3, 24.3e3], [24.74e3, 0.0, 0.0e3], [60.53136e3, 0.0], [10.0e3], ], ) Solution.__init__(self, molar_fractions=molar_fractions)
[docs] class garnet(Solution): def __init__(self, molar_fractions=None): self.name = "garnet" self.solution_model = SymmetricRegularSolution( endmembers=[ [pyrope(), "[Mg]3[Al][Al]Si3O12"], [almandine(), "[Fe]3[Al][Al]Si3O12"], [grossular(), "[Ca]3[Al][Al]Si3O12"], [mg_majorite(), "[Mg]3[Mg][Si]Si3O12"], [jd_majorite(), "[Na2/3Al1/3]3[Al][Si]Si3O12"], ], energy_interaction=[ [0.0, 30.0e3, 21.20278e3, 0.0], [0.0, 0.0, 0.0], [57.77596e3, 0.0], [0.0], ], ) Solution.__init__(self, molar_fractions=molar_fractions)
[docs] class akimotoite(Solution): def __init__(self, molar_fractions=None): self.name = "akimotoite/ilmenite" self.solution_model = SymmetricRegularSolution( endmembers=[ [mg_akimotoite(), "[Mg][Si]O3"], [fe_akimotoite(), "[Fe][Si]O3"], [corundum(), "[Al][Al]O3"], ], energy_interaction=[[0.0, 66.0e3], [0.0e3]], ) Solution.__init__(self, molar_fractions=molar_fractions)
[docs] class ferropericlase(Solution): def __init__(self, molar_fractions=None): self.name = "magnesiowustite/ferropericlase" self.solution_model = SymmetricRegularSolution( endmembers=[[periclase(), "[Mg]O"], [wuestite(), "[Fe]O"]], energy_interaction=[[13.0e3]], ) Solution.__init__(self, molar_fractions=molar_fractions)
[docs] class mg_fe_olivine(Solution): def __init__(self, molar_fractions=None): self.name = "olivine" self.solution_model = SymmetricRegularSolution( endmembers=[[forsterite(), "[Mg]2SiO4"], [fayalite(), "[Fe]2SiO4"]], energy_interaction=[[7.81322e3]], ) Solution.__init__(self, molar_fractions=molar_fractions)
[docs] class orthopyroxene(Solution): def __init__(self, molar_fractions=None): self.name = "orthopyroxene" self.solution_model = SymmetricRegularSolution( endmembers=[ [enstatite(), "[Mg][Mg]SiSiO6"], [ferrosilite(), "[Fe][Fe]SiSiO6"], [mg_tschermaks(), "[Mg][Al]AlSiO6"], [ortho_diopside(), "[Ca][Mg]SiSiO6"], ], # Al avoidance, see Figure 3 energy_interaction=[[0.0, 0.0, 32.11352e3], [0.0, 0.0], [48.35316e3]], ) Solution.__init__(self, molar_fractions=molar_fractions)
[docs] class plagioclase(Solution): def __init__(self, molar_fractions=None): self.name = "plagioclase" self.solution_model = SymmetricRegularSolution( endmembers=[ [anorthite(), "[Ca][Al]2Si2O8"], [albite(), "[Na][Al1/2Si1/2]2Si2O8"], ], energy_interaction=[[26.0e3]], ) Solution.__init__(self, molar_fractions=molar_fractions)
[docs] class post_perovskite(Solution): def __init__(self, molar_fractions=None): self.name = "post-perovskite/bridgmanite" self.solution_model = SymmetricRegularSolution( endmembers=[ [mg_post_perovskite(), "[Mg][Si]O3"], [fe_post_perovskite(), "[Fe][Si]O3"], [al_post_perovskite(), "[Al][Al]O3"], ], energy_interaction=[[0.0, 60.0e3], [0.0]], ) Solution.__init__(self, molar_fractions=molar_fractions)
[docs] class mg_fe_perovskite(Solution): def __init__(self, molar_fractions=None): self.name = "magnesium silicate perovskite/bridgmanite" self.solution_model = AsymmetricRegularSolution( endmembers=[ [mg_perovskite(), "[Mg][Si]O3"], [fe_perovskite(), "[Fe][Si]O3"], [al_perovskite(), "[Al][Al]O3"], ], energy_interaction=[[0.0, 116.0e3], [0.0]], alphas=[1.0, 1.0, 0.39], ) Solution.__init__(self, molar_fractions=molar_fractions)
[docs] class mg_fe_ringwoodite(Solution): def __init__(self, molar_fractions=None): self.name = "ringwoodite" self.solution_model = SymmetricRegularSolution( endmembers=[ [mg_ringwoodite(), "[Mg]2SiO4"], [fe_ringwoodite(), "[Fe]2SiO4"], ], energy_interaction=[[9.34084e3]], ) Solution.__init__(self, molar_fractions=molar_fractions)
[docs] class mg_fe_aluminous_spinel(Solution): def __init__(self, molar_fractions=None): self.name = "spinel-hercynite binary, fixed order" self.solution_model = SymmetricRegularSolution( endmembers=[ [spinel(), "[Mg3/4Al1/4]4[Al7/8Mg1/8]8O16"], [hercynite(), "[Fe3/4Al1/4]4[Al7/8Fe1/8]8O16"], ], energy_interaction=[[5.87646e3]], ) Solution.__init__(self, molar_fractions=molar_fractions)
[docs] class mg_fe_wadsleyite(Solution): def __init__(self, molar_fractions=None): self.name = "wadsleyite" self.solution_model = SymmetricRegularSolution( endmembers=[ [mg_wadsleyite(), "[Mg]2SiO4"], [fe_wadsleyite(), "[Fe]2SiO4"], ], energy_interaction=[[16.74718e3]], ) Solution.__init__(self, molar_fractions=molar_fractions)
""" ENDMEMBERS """
[docs] class anorthite(Mineral): def __init__(self): formula = "CaAl2Si2O8" formula = dictionarize_formula(formula) self.params = { "name": "Anorthite", "formula": formula, "equation_of_state": "slb3", "F_0": -4014619.0, "V_0": 0.00010061, "K_0": 84089150000.0, "Kprime_0": 4.0, "Debye_0": 752.3911, "grueneisen_0": 0.39241, "q_0": 1.0, "G_0": 39900000000.0, "Gprime_0": 1.09134, "eta_s_0": 1.6254, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 4000.0, "err_V_0": 0.0, "err_K_0": 5000000000.0, "err_K_prime_0": 1.0, "err_Debye_0": 2.0, "err_grueneisen_0": 0.05, "err_q_0": 1.0, "err_G_0": 3000000000.0, "err_Gprime_0": 0.5, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class albite(Mineral): def __init__(self): formula = "NaAlSi3O8" formula = dictionarize_formula(formula) self.params = { "name": "Albite", "formula": formula, "equation_of_state": "slb3", "F_0": -3718799.0, "V_0": 0.000100452, "K_0": 59761620000.0, "Kprime_0": 4.0, "Debye_0": 713.7824, "grueneisen_0": 0.56704, "q_0": 1.0, "G_0": 36000000000.0, "Gprime_0": 1.3855, "eta_s_0": 1.04208, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 5000.0, "err_V_0": 0.0, "err_K_0": 5000000000.0, "err_K_prime_0": 1.0, "err_Debye_0": 13.0, "err_grueneisen_0": 0.03, "err_q_0": 1.0, "err_G_0": 5000000000.0, "err_Gprime_0": 0.5, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class spinel(Mineral): def __init__(self): formula = "Mg4Al8O16" formula = dictionarize_formula(formula) self.params = { "name": "Spinel", "formula": formula, "equation_of_state": "slb3", "F_0": -8667568.0, "V_0": 0.000159048, "K_0": 1.969428e11, "Kprime_0": 5.68282, "Debye_0": 842.8104, "grueneisen_0": 1.02283, "q_0": 2.71208, "G_0": 1.085e11, "Gprime_0": 0.37303, "eta_s_0": 2.66282, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.property_modifiers = [ ["linear", {"delta_E": 0.0, "delta_S": 43.76, "delta_V": 0.0}] ] self.uncertainties = { "err_F_0": 32000.0, "err_V_0": 0.0, "err_K_0": 1000000000.0, "err_K_prime_0": 0.2, "err_Debye_0": 33.0, "err_grueneisen_0": 0.04, "err_q_0": 0.6, "err_G_0": 10000000000.0, "err_Gprime_0": 0.5, "err_eta_s_0": 0.6, } Mineral.__init__(self)
[docs] class hercynite(Mineral): def __init__(self): formula = "Fe4Al8O16" formula = dictionarize_formula(formula) self.params = { "name": "Hercynite", "formula": formula, "equation_of_state": "slb3", "F_0": -7324009.0, "V_0": 0.000163372, "K_0": 2.088965e11, "Kprime_0": 5.68282, "Debye_0": 763.231, "grueneisen_0": 1.21719, "q_0": 2.71208, "G_0": 84500000000.0, "Gprime_0": 0.37303, "eta_s_0": 2.768, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.property_modifiers = [ ["linear", {"delta_E": 0.0, "delta_S": 97.28, "delta_V": 0.0}] ] self.uncertainties = { "err_F_0": 35000.0, "err_V_0": 0.0, "err_K_0": 2000000000.0, "err_K_prime_0": 1.0, "err_Debye_0": 32.0, "err_grueneisen_0": 0.07, "err_q_0": 1.0, "err_G_0": 13000000000.0, "err_Gprime_0": 0.5, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class forsterite(Mineral): def __init__(self): formula = "Mg2SiO4" formula = dictionarize_formula(formula) self.params = { "name": "Forsterite", "formula": formula, "equation_of_state": "slb3", "F_0": -2055403.0, "V_0": 4.3603e-05, "K_0": 1.279555e11, "Kprime_0": 4.21796, "Debye_0": 809.1703, "grueneisen_0": 0.99282, "q_0": 2.10672, "G_0": 81599990000.0, "Gprime_0": 1.46257, "eta_s_0": 2.29972, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 2000.0, "err_V_0": 0.0, "err_K_0": 2000000000.0, "err_K_prime_0": 0.2, "err_Debye_0": 1.0, "err_grueneisen_0": 0.03, "err_q_0": 0.2, "err_G_0": 2000000000.0, "err_Gprime_0": 0.1, "err_eta_s_0": 0.1, } Mineral.__init__(self)
[docs] class fayalite(Mineral): def __init__(self): formula = "Fe2SiO4" formula = dictionarize_formula(formula) self.params = { "name": "Fayalite", "formula": formula, "equation_of_state": "slb3", "F_0": -1370519.0, "V_0": 4.629e-05, "K_0": 1.349622e11, "Kprime_0": 4.21796, "Debye_0": 618.7007, "grueneisen_0": 1.06023, "q_0": 3.6466, "G_0": 50899990000.0, "Gprime_0": 1.46257, "eta_s_0": 1.02497, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.property_modifiers = [ ["linear", {"delta_E": 0.0, "delta_S": 26.76, "delta_V": 0.0}] ] self.uncertainties = { "err_F_0": 1000.0, "err_V_0": 0.0, "err_K_0": 2000000000.0, "err_K_prime_0": 1.0, "err_Debye_0": 2.0, "err_grueneisen_0": 0.07, "err_q_0": 1.0, "err_G_0": 2000000000.0, "err_Gprime_0": 0.5, "err_eta_s_0": 0.6, } Mineral.__init__(self)
[docs] class mg_wadsleyite(Mineral): def __init__(self): formula = "Mg2SiO4" formula = dictionarize_formula(formula) self.params = { "name": "Mg_Wadsleyite", "formula": formula, "equation_of_state": "slb3", "F_0": -2027837.0, "V_0": 4.0515e-05, "K_0": 1.686948e11, "Kprime_0": 4.3229, "Debye_0": 843.4973, "grueneisen_0": 1.2061, "q_0": 2.0188, "G_0": 1.12e11, "Gprime_0": 1.44424, "eta_s_0": 2.63683, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 2000.0, "err_V_0": 0.0, "err_K_0": 3000000000.0, "err_K_prime_0": 0.2, "err_Debye_0": 7.0, "err_grueneisen_0": 0.09, "err_q_0": 1.0, "err_G_0": 2000000000.0, "err_Gprime_0": 0.2, "err_eta_s_0": 0.4, } Mineral.__init__(self)
[docs] class fe_wadsleyite(Mineral): def __init__(self): formula = "Fe2SiO4" formula = dictionarize_formula(formula) self.params = { "name": "Fe_Wadsleyite", "formula": formula, "equation_of_state": "slb3", "F_0": -1364668.0, "V_0": 4.28e-05, "K_0": 1.68591e11, "Kprime_0": 4.3229, "Debye_0": 665.4492, "grueneisen_0": 1.2061, "q_0": 2.0188, "G_0": 72000000000.0, "Gprime_0": 1.44424, "eta_s_0": 1.04017, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.property_modifiers = [ ["linear", {"delta_E": 0.0, "delta_S": 26.76, "delta_V": 0.0}] ] self.uncertainties = { "err_F_0": 7000.0, "err_V_0": 0.0, "err_K_0": 13000000000.0, "err_K_prime_0": 1.0, "err_Debye_0": 21.0, "err_grueneisen_0": 0.3, "err_q_0": 1.0, "err_G_0": 12000000000.0, "err_Gprime_0": 0.5, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class mg_ringwoodite(Mineral): def __init__(self): formula = "Mg2SiO4" formula = dictionarize_formula(formula) self.params = { "name": "Mg_Ringwoodite", "formula": formula, "equation_of_state": "slb3", "F_0": -2017557.0, "V_0": 3.9493e-05, "K_0": 1.849009e11, "Kprime_0": 4.22035, "Debye_0": 877.7094, "grueneisen_0": 1.10791, "q_0": 2.3914, "G_0": 1.23e11, "Gprime_0": 1.35412, "eta_s_0": 2.30461, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 2000.0, "err_V_0": 0.0, "err_K_0": 2000000000.0, "err_K_prime_0": 0.2, "err_Debye_0": 8.0, "err_grueneisen_0": 0.1, "err_q_0": 0.4, "err_G_0": 2000000000.0, "err_Gprime_0": 0.1, "err_eta_s_0": 0.5, } Mineral.__init__(self)
[docs] class fe_ringwoodite(Mineral): def __init__(self): formula = "Fe2SiO4" formula = dictionarize_formula(formula) self.params = { "name": "Fe_Ringwoodite", "formula": formula, "equation_of_state": "slb3", "F_0": -1362772.0, "V_0": 4.186e-05, "K_0": 2.13412e11, "Kprime_0": 4.22035, "Debye_0": 677.7177, "grueneisen_0": 1.27193, "q_0": 2.3914, "G_0": 92000000000.0, "Gprime_0": 1.35412, "eta_s_0": 1.77249, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.property_modifiers = [ ["linear", {"delta_E": 0.0, "delta_S": 26.76, "delta_V": 0.0}] ] self.uncertainties = { "err_F_0": 2000.0, "err_V_0": 0.0, "err_K_0": 7000000000.0, "err_K_prime_0": 1.0, "err_Debye_0": 8.0, "err_grueneisen_0": 0.23, "err_q_0": 1.0, "err_G_0": 10000000000.0, "err_Gprime_0": 0.5, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class enstatite(Mineral): def __init__(self): formula = "Mg2Si2O6" formula = dictionarize_formula(formula) self.params = { "name": "Enstatite", "formula": formula, "equation_of_state": "slb3", "F_0": -2913596.0, "V_0": 6.2676e-05, "K_0": 1.070768e11, "Kprime_0": 7.02751, "Debye_0": 812.1848, "grueneisen_0": 0.78479, "q_0": 3.43846, "G_0": 76800000000.0, "Gprime_0": 1.54596, "eta_s_0": 2.50453, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 2000.0, "err_V_0": 0.0, "err_K_0": 2000000000.0, "err_K_prime_0": 0.4, "err_Debye_0": 4.0, "err_grueneisen_0": 0.04, "err_q_0": 0.4, "err_G_0": 1000000000.0, "err_Gprime_0": 0.1, "err_eta_s_0": 0.1, } Mineral.__init__(self)
[docs] class ferrosilite(Mineral): def __init__(self): formula = "Fe2Si2O6" formula = dictionarize_formula(formula) self.params = { "name": "Ferrosilite", "formula": formula, "equation_of_state": "slb3", "F_0": -2225718.0, "V_0": 6.5941e-05, "K_0": 1.005386e11, "Kprime_0": 7.02751, "Debye_0": 674.4769, "grueneisen_0": 0.71889, "q_0": 3.43846, "G_0": 52000000000.0, "Gprime_0": 1.54596, "eta_s_0": 1.07706, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.property_modifiers = [ ["linear", {"delta_E": 0.0, "delta_S": 26.76, "delta_V": 0.0}] ] self.uncertainties = { "err_F_0": 4000.0, "err_V_0": 0.0, "err_K_0": 4000000000.0, "err_K_prime_0": 0.5, "err_Debye_0": 10.0, "err_grueneisen_0": 0.08, "err_q_0": 1.0, "err_G_0": 5000000000.0, "err_Gprime_0": 0.5, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class mg_tschermaks(Mineral): def __init__(self): formula = "MgAl2SiO6" formula = dictionarize_formula(formula) self.params = { "name": "Mg_Tschermaks", "formula": formula, "equation_of_state": "slb3", "F_0": -3002470.0, "V_0": 5.914e-05, "K_0": 1.070768e11, "Kprime_0": 7.02751, "Debye_0": 783.8404, "grueneisen_0": 0.78479, "q_0": 3.43846, "G_0": 95950860000.0, "Gprime_0": 1.54596, "eta_s_0": 2.49099, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 9000.0, "err_V_0": 0.0, "err_K_0": 10000000000.0, "err_K_prime_0": 1.0, "err_Debye_0": 24.0, "err_grueneisen_0": 0.3, "err_q_0": 1.0, "err_G_0": 10000000000.0, "err_Gprime_0": 0.5, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class ortho_diopside(Mineral): def __init__(self): formula = "CaMgSi2O6" formula = dictionarize_formula(formula) self.params = { "name": "Ortho_Diopside", "formula": formula, "equation_of_state": "slb3", "F_0": -3015827.0, "V_0": 6.8054e-05, "K_0": 1.070768e11, "Kprime_0": 7.02751, "Debye_0": 744.6988, "grueneisen_0": 0.78479, "q_0": 3.43846, "G_0": 58458950000.0, "Gprime_0": 1.54596, "eta_s_0": 1.36161, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 3000.0, "err_V_0": 0.0, "err_K_0": 10000000000.0, "err_K_prime_0": 1.0, "err_Debye_0": 9.0, "err_grueneisen_0": 0.3, "err_q_0": 1.0, "err_G_0": 10000000000.0, "err_Gprime_0": 0.5, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class diopside(Mineral): def __init__(self): formula = "CaMgSi2O6" formula = dictionarize_formula(formula) self.params = { "name": "Diopside", "formula": formula, "equation_of_state": "slb3", "F_0": -3029531.0, "V_0": 6.6039e-05, "K_0": 1.122413e11, "Kprime_0": 5.23885, "Debye_0": 781.6146, "grueneisen_0": 0.95873, "q_0": 1.52852, "G_0": 67000000000.0, "Gprime_0": 1.37293, "eta_s_0": 1.57351, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 2000.0, "err_V_0": 0.0, "err_K_0": 5000000000.0, "err_K_prime_0": 1.8, "err_Debye_0": 3.0, "err_grueneisen_0": 0.05, "err_q_0": 2.0, "err_G_0": 2000000000.0, "err_Gprime_0": 0.5, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class hedenbergite(Mineral): def __init__(self): formula = "CaFeSi2O6" formula = dictionarize_formula(formula) self.params = { "name": "Hedenbergite", "formula": formula, "equation_of_state": "slb3", "F_0": -2677330.0, "V_0": 6.7867e-05, "K_0": 1.192555e11, "Kprime_0": 5.23885, "Debye_0": 701.5851, "grueneisen_0": 0.93516, "q_0": 1.52852, "G_0": 61000000000.0, "Gprime_0": 1.17647, "eta_s_0": 1.5703, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.property_modifiers = [ ["linear", {"delta_E": 0.0, "delta_S": 13.38, "delta_V": 0.0}] ] self.uncertainties = { "err_F_0": 45000.0, "err_V_0": 0.0, "err_K_0": 4000000000.0, "err_K_prime_0": 1.0, "err_Debye_0": 2.0, "err_grueneisen_0": 0.06, "err_q_0": 1.0, "err_G_0": 1000000000.0, "err_Gprime_0": 0.5, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class clinoenstatite(Mineral): def __init__(self): formula = "Mg2Si2O6" formula = dictionarize_formula(formula) self.params = { "name": "Clinoenstatite", "formula": formula, "equation_of_state": "slb3", "F_0": -2905918.0, "V_0": 6.25e-05, "K_0": 1.122413e11, "Kprime_0": 5.23885, "Debye_0": 805.0547, "grueneisen_0": 0.95873, "q_0": 1.52852, "G_0": 79496860000.0, "Gprime_0": 1.62901, "eta_s_0": 1.69074, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 3000.0, "err_V_0": 0.0, "err_K_0": 10000000000.0, "err_K_prime_0": 1.0, "err_Debye_0": 10.0, "err_grueneisen_0": 0.3, "err_q_0": 1.0, "err_G_0": 10000000000.0, "err_Gprime_0": 0.5, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class ca_tschermaks(Mineral): def __init__(self): formula = "CaAl2SiO6" formula = dictionarize_formula(formula) self.params = { "name": "Ca_Tschermaks", "formula": formula, "equation_of_state": "slb3", "F_0": -3120253.0, "V_0": 6.3574e-05, "K_0": 1.122413e11, "Kprime_0": 5.23885, "Debye_0": 803.6626, "grueneisen_0": 0.78126, "q_0": 1.52852, "G_0": 75160660000.0, "Gprime_0": 1.54016, "eta_s_0": 1.9672, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.property_modifiers = [ ["linear", {"delta_E": 0.0, "delta_S": 11.525, "delta_V": 0.0}] ] self.uncertainties = { "err_F_0": 5000.0, "err_V_0": 0.0, "err_K_0": 10000000000.0, "err_K_prime_0": 1.0, "err_Debye_0": 5.0, "err_grueneisen_0": 0.0, "err_q_0": 1.0, "err_G_0": 10000000000.0, "err_Gprime_0": 0.5, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class jadeite(Mineral): def __init__(self): formula = "NaAlSi2O6" formula = dictionarize_formula(formula) self.params = { "name": "Jadeite", "formula": formula, "equation_of_state": "slb3", "F_0": -2855192.0, "V_0": 6.0508e-05, "K_0": 1.422873e11, "Kprime_0": 5.23885, "Debye_0": 820.7623, "grueneisen_0": 0.903, "q_0": 0.39234, "G_0": 85000000000.0, "Gprime_0": 1.37398, "eta_s_0": 2.18453, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 3000.0, "err_V_0": 0.0, "err_K_0": 2000000000.0, "err_K_prime_0": 1.0, "err_Debye_0": 12.0, "err_grueneisen_0": 0.08, "err_q_0": 1.4, "err_G_0": 2000000000.0, "err_Gprime_0": 0.5, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class hp_clinoenstatite(Mineral): def __init__(self): formula = "Mg2Si2O6" formula = dictionarize_formula(formula) self.params = { "name": "HP_Clinoenstatite", "formula": formula, "equation_of_state": "slb3", "F_0": -2905788.0, "V_0": 6.076e-05, "K_0": 1.160254e11, "Kprime_0": 6.23685, "Debye_0": 824.4439, "grueneisen_0": 1.12473, "q_0": 0.20401, "G_0": 87927170000.0, "Gprime_0": 1.84119, "eta_s_0": 2.14181, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 3000.0, "err_V_0": 0.0, "err_K_0": 1000000000.0, "err_K_prime_0": 0.3, "err_Debye_0": 7.0, "err_grueneisen_0": 0.05, "err_q_0": 0.5, "err_G_0": 1000000000.0, "err_Gprime_0": 0.1, "err_eta_s_0": 0.5, } Mineral.__init__(self)
[docs] class hp_clinoferrosilite(Mineral): def __init__(self): formula = "Fe2Si2O6" formula = dictionarize_formula(formula) self.params = { "name": "HP_Clinoferrosilite", "formula": formula, "equation_of_state": "slb3", "F_0": -2222183.0, "V_0": 6.385413e-05, "K_0": 1.160254e11, "Kprime_0": 6.23685, "Debye_0": 691.564, "grueneisen_0": 1.12473, "q_0": 0.20401, "G_0": 70623090000.0, "Gprime_0": 1.84119, "eta_s_0": 0.79216, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.property_modifiers = [ ["linear", {"delta_E": 0.0, "delta_S": 26.76, "delta_V": 0.0}] ] self.uncertainties = { "err_F_0": 4000.0, "err_V_0": 0.0, "err_K_0": 10000000000.0, "err_K_prime_0": 1.0, "err_Debye_0": 11.0, "err_grueneisen_0": 0.3, "err_q_0": 1.0, "err_G_0": 10000000000.0, "err_Gprime_0": 0.5, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class ca_perovskite(Mineral): def __init__(self): formula = "CaSiO3" formula = dictionarize_formula(formula) self.params = { "name": "Ca_Perovskite", "formula": formula, "equation_of_state": "slb3", "F_0": -1463358.0, "V_0": 2.745e-05, "K_0": 2.36e11, "Kprime_0": 3.9, "Debye_0": 795.779, "grueneisen_0": 1.88839, "q_0": 0.89769, "G_0": 1.568315e11, "Gprime_0": 2.22713, "eta_s_0": 1.28818, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 8000.0, "err_V_0": 0.0, "err_K_0": 4000000000.0, "err_K_prime_0": 0.2, "err_Debye_0": 44.0, "err_grueneisen_0": 0.07, "err_q_0": 1.6, "err_G_0": 12000000000.0, "err_Gprime_0": 0.5, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class mg_akimotoite(Mineral): def __init__(self): formula = "MgSiO3" formula = dictionarize_formula(formula) self.params = { "name": "Mg_Akimotoite", "formula": formula, "equation_of_state": "slb3", "F_0": -1410850.0, "V_0": 2.6354e-05, "K_0": 2.10706e11, "Kprime_0": 5.62088, "Debye_0": 935.9778, "grueneisen_0": 1.18984, "q_0": 2.34514, "G_0": 1.32e11, "Gprime_0": 1.57889, "eta_s_0": 2.80782, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 2000.0, "err_V_0": 0.0, "err_K_0": 4000000000.0, "err_K_prime_0": 0.8, "err_Debye_0": 12.0, "err_grueneisen_0": 0.13, "err_q_0": 0.8, "err_G_0": 8000000000.0, "err_Gprime_0": 0.5, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class fe_akimotoite(Mineral): def __init__(self): formula = "FeSiO3" formula = dictionarize_formula(formula) self.params = { "name": "Fe_Akimotoite", "formula": formula, "equation_of_state": "slb3", "F_0": -1067598.0, "V_0": 2.6854e-05, "K_0": 2.10706e11, "Kprime_0": 5.62088, "Debye_0": 887.8709, "grueneisen_0": 1.18984, "q_0": 2.34514, "G_0": 1.523046e11, "Gprime_0": 1.57889, "eta_s_0": 3.5716, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.property_modifiers = [ ["linear", {"delta_E": 0.0, "delta_S": 13.38, "delta_V": 0.0}] ] self.uncertainties = { "err_F_0": 21000.0, "err_V_0": 0.0, "err_K_0": 10000000000.0, "err_K_prime_0": 1.0, "err_Debye_0": 120.0, "err_grueneisen_0": 0.3, "err_q_0": 1.0, "err_G_0": 10000000000.0, "err_Gprime_0": 0.5, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class corundum(Mineral): def __init__(self): formula = "AlAlO3" formula = dictionarize_formula(formula) self.params = { "name": "Corundum", "formula": formula, "equation_of_state": "slb3", "F_0": -1582454.0, "V_0": 2.5577e-05, "K_0": 2.525457e11, "Kprime_0": 4.33728, "Debye_0": 932.5696, "grueneisen_0": 1.32442, "q_0": 1.30316, "G_0": 1.632e11, "Gprime_0": 1.64174, "eta_s_0": 2.8316, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 1000.0, "err_V_0": 0.0, "err_K_0": 5000000000.0, "err_K_prime_0": 0.2, "err_Debye_0": 3.0, "err_grueneisen_0": 0.04, "err_q_0": 0.2, "err_G_0": 2000000000.0, "err_Gprime_0": 0.1, "err_eta_s_0": 0.2, } Mineral.__init__(self)
[docs] class pyrope(Mineral): def __init__(self): formula = "Mg3Al2Si3O12" formula = dictionarize_formula(formula) self.params = { "name": "Pyrope", "formula": formula, "equation_of_state": "slb3", "F_0": -5936538.0, "V_0": 0.00011308, "K_0": 1.702396e11, "Kprime_0": 4.11067, "Debye_0": 823.2102, "grueneisen_0": 1.01424, "q_0": 1.42169, "G_0": 93699990000.0, "Gprime_0": 1.35756, "eta_s_0": 0.98186, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 10000.0, "err_V_0": 0.0, "err_K_0": 2000000000.0, "err_K_prime_0": 0.3, "err_Debye_0": 4.0, "err_grueneisen_0": 0.06, "err_q_0": 0.5, "err_G_0": 2000000000.0, "err_Gprime_0": 0.2, "err_eta_s_0": 0.3, } Mineral.__init__(self)
[docs] class almandine(Mineral): def __init__(self): formula = "Fe3Al2Si3O12" formula = dictionarize_formula(formula) self.params = { "name": "Almandine", "formula": formula, "equation_of_state": "slb3", "F_0": -4935516.0, "V_0": 0.00011543, "K_0": 1.738963e11, "Kprime_0": 4.91341, "Debye_0": 741.356, "grueneisen_0": 1.06495, "q_0": 1.42169, "G_0": 96000000000.0, "Gprime_0": 1.40927, "eta_s_0": 2.09292, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.property_modifiers = [ ["linear", {"delta_E": 0.0, "delta_S": 40.14, "delta_V": 0.0}] ] self.uncertainties = { "err_F_0": 29000.0, "err_V_0": 0.0, "err_K_0": 2000000000.0, "err_K_prime_0": 0.2, "err_Debye_0": 5.0, "err_grueneisen_0": 0.06, "err_q_0": 1.0, "err_G_0": 1000000000.0, "err_Gprime_0": 0.1, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class grossular(Mineral): def __init__(self): formula = "Ca3Al2Si3O12" formula = dictionarize_formula(formula) self.params = { "name": "Grossular", "formula": formula, "equation_of_state": "slb3", "F_0": -6277935.0, "V_0": 0.00012512, "K_0": 1.670622e11, "Kprime_0": 3.91544, "Debye_0": 822.743, "grueneisen_0": 1.05404, "q_0": 1.88887, "G_0": 1.09e11, "Gprime_0": 1.16274, "eta_s_0": 2.38418, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 11000.0, "err_V_0": 0.0, "err_K_0": 1000000000.0, "err_K_prime_0": 0.2, "err_Debye_0": 2.0, "err_grueneisen_0": 0.06, "err_q_0": 0.2, "err_G_0": 4000000000.0, "err_Gprime_0": 0.1, "err_eta_s_0": 0.1, } Mineral.__init__(self)
[docs] class mg_majorite(Mineral): def __init__(self): formula = "Mg4Si4O12" formula = dictionarize_formula(formula) self.params = { "name": "Mg_Majorite", "formula": formula, "equation_of_state": "slb3", "F_0": -5691614.0, "V_0": 0.000114324, "K_0": 1.651183e11, "Kprime_0": 4.21183, "Debye_0": 822.458, "grueneisen_0": 0.97682, "q_0": 1.53581, "G_0": 84999990000.0, "Gprime_0": 1.42969, "eta_s_0": 1.0178, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 10000.0, "err_V_0": 0.0, "err_K_0": 3000000000.0, "err_K_prime_0": 0.3, "err_Debye_0": 4.0, "err_grueneisen_0": 0.07, "err_q_0": 0.5, "err_G_0": 2000000000.0, "err_Gprime_0": 0.2, "err_eta_s_0": 0.3, } Mineral.__init__(self)
[docs] class jd_majorite(Mineral): def __init__(self): formula = "Na2Al2Si4O12" formula = dictionarize_formula(formula) self.params = { "name": "Jd_Majorite", "formula": formula, "equation_of_state": "slb3", "F_0": -5518542.0, "V_0": 0.00011094, "K_0": 1.770772e11, "Kprime_0": 4.11067, "Debye_0": 895.914, "grueneisen_0": 1.01424, "q_0": 1.42169, "G_0": 1.25e11, "Gprime_0": 1.35756, "eta_s_0": 3.30517, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 14000.0, "err_V_0": 0.0, "err_K_0": 7000000000.0, "err_K_prime_0": 1.0, "err_Debye_0": 18.0, "err_grueneisen_0": 0.3, "err_q_0": 1.0, "err_G_0": 4000000000.0, "err_Gprime_0": 0.5, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class quartz(Mineral): def __init__(self): formula = "SiO2" formula = dictionarize_formula(formula) self.params = { "name": "Quartz", "formula": formula, "equation_of_state": "slb3", "F_0": -858853.4, "V_0": 2.367003e-05, "K_0": 49547430000.0, "Kprime_0": 4.33155, "Debye_0": 816.3307, "grueneisen_0": -0.00296, "q_0": 1.0, "G_0": 44856170000.0, "Gprime_0": 0.95315, "eta_s_0": 2.36469, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.property_modifiers = [ ["landau", {"Tc_0": 847.0, "S_D": 5.164, "V_D": 1.222e-06}] ] self.uncertainties = { "err_F_0": 1000.0, "err_V_0": 0.0, "err_K_0": 1000000000.0, "err_K_prime_0": 0.1, "err_Debye_0": 31.0, "err_grueneisen_0": 0.05, "err_q_0": 1.0, "err_G_0": 1000000000.0, "err_Gprime_0": 0.1, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class coesite(Mineral): def __init__(self): formula = "SiO2" formula = dictionarize_formula(formula) self.params = { "name": "Coesite", "formula": formula, "equation_of_state": "slb3", "F_0": -855068.5, "V_0": 2.0657e-05, "K_0": 1.135856e11, "Kprime_0": 4.0, "Debye_0": 852.4267, "grueneisen_0": 0.39157, "q_0": 1.0, "G_0": 61600010000.0, "Gprime_0": 1.24734, "eta_s_0": 2.39793, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 1000.0, "err_V_0": 0.0, "err_K_0": 1000000000.0, "err_K_prime_0": 1.0, "err_Debye_0": 9.0, "err_grueneisen_0": 0.05, "err_q_0": 1.0, "err_G_0": 1000000000.0, "err_Gprime_0": 0.5, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class stishovite(Mineral): def __init__(self): formula = "SiO2" formula = dictionarize_formula(formula) self.params = { "name": "Stishovite", "formula": formula, "equation_of_state": "slb3", "F_0": -818984.6, "V_0": 1.4017e-05, "K_0": 3.143352e11, "Kprime_0": 3.75122, "Debye_0": 1107.824, "grueneisen_0": 1.37466, "q_0": 2.83517, "G_0": 2.2e11, "Gprime_0": 1.93334, "eta_s_0": 4.60904, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.property_modifiers = [ ["landau", {"Tc_0": -4250.0, "S_D": 0.012, "V_D": 1e-09}] ] self.uncertainties = { "err_F_0": 1000.0, "err_V_0": 0.0, "err_K_0": 8000000000.0, "err_K_prime_0": 0.1, "err_Debye_0": 13.0, "err_grueneisen_0": 0.17, "err_q_0": 2.2, "err_G_0": 12000000000.0, "err_Gprime_0": 0.1, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class seifertite(Mineral): def __init__(self): formula = "SiO2" formula = dictionarize_formula(formula) self.params = { "name": "Seifertite", "formula": formula, "equation_of_state": "slb3", "F_0": -794335.4, "V_0": 1.367e-05, "K_0": 3.275843e11, "Kprime_0": 4.01553, "Debye_0": 1140.772, "grueneisen_0": 1.37466, "q_0": 2.83517, "G_0": 2.274532e11, "Gprime_0": 1.76965, "eta_s_0": 4.97108, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 2000.0, "err_V_0": 0.0, "err_K_0": 2000000000.0, "err_K_prime_0": 0.1, "err_Debye_0": 16.0, "err_grueneisen_0": 0.3, "err_q_0": 1.0, "err_G_0": 2000000000.0, "err_Gprime_0": 0.1, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class mg_perovskite(Mineral): def __init__(self): formula = "MgSiO3" formula = dictionarize_formula(formula) self.params = { "name": "Mg_Perovskite", "formula": formula, "equation_of_state": "slb3", "F_0": -1368283.0, "V_0": 2.4445e-05, "K_0": 2.505264e11, "Kprime_0": 4.14, "Debye_0": 905.9412, "grueneisen_0": 1.56508, "q_0": 1.10945, "G_0": 1.729e11, "Gprime_0": 1.69037, "eta_s_0": 2.56536, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 1000.0, "err_V_0": 0.0, "err_K_0": 3000000000.0, "err_K_prime_0": 0.1, "err_Debye_0": 5.0, "err_grueneisen_0": 0.05, "err_q_0": 0.3, "err_G_0": 2000000000.0, "err_Gprime_0": 0.0, "err_eta_s_0": 0.3, } Mineral.__init__(self)
[docs] class fe_perovskite(Mineral): def __init__(self): formula = "FeSiO3" formula = dictionarize_formula(formula) self.params = { "name": "Fe_Perovskite", "formula": formula, "equation_of_state": "slb3", "F_0": -1040920.0, "V_0": 2.5485e-05, "K_0": 2.721152e11, "Kprime_0": 4.14, "Debye_0": 870.8122, "grueneisen_0": 1.56508, "q_0": 1.10945, "G_0": 1.326849e11, "Gprime_0": 1.37485, "eta_s_0": 2.29211, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.property_modifiers = [ ["linear", {"delta_E": 0.0, "delta_S": 13.38, "delta_V": 0.0}] ] self.uncertainties = { "err_F_0": 6000.0, "err_V_0": 0.0, "err_K_0": 40000000000.0, "err_K_prime_0": 1.0, "err_Debye_0": 26.0, "err_grueneisen_0": 0.3, "err_q_0": 1.0, "err_G_0": 40000000000.0, "err_Gprime_0": 0.0, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class al_perovskite(Mineral): def __init__(self): formula = "AlAlO3" formula = dictionarize_formula(formula) self.params = { "name": "Al_perovskite", "formula": formula, "equation_of_state": "slb3", "F_0": -1533878.0, "V_0": 2.4944e-05, "K_0": 2.582e11, "Kprime_0": 4.14, "Debye_0": 886.4601, "grueneisen_0": 1.56508, "q_0": 1.10945, "G_0": 1.713116e11, "Gprime_0": 1.49706, "eta_s_0": 2.47126, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 2000.0, "err_V_0": 0.0, "err_K_0": 10000000000.0, "err_K_prime_0": 0.5, "err_Debye_0": 7.0, "err_grueneisen_0": 0.3, "err_q_0": 1.0, "err_G_0": 10000000000.0, "err_Gprime_0": 0.1, "err_eta_s_0": 0.5, } Mineral.__init__(self)
[docs] class mg_post_perovskite(Mineral): def __init__(self): formula = "MgSiO3" formula = dictionarize_formula(formula) self.params = { "name": "Mg_Post_Perovskite", "formula": formula, "equation_of_state": "slb3", "F_0": -1348641.0, "V_0": 2.4419e-05, "K_0": 2.312e11, "Kprime_0": 4.0, "Debye_0": 855.8173, "grueneisen_0": 1.89155, "q_0": 1.09081, "G_0": 1.50167e11, "Gprime_0": 1.97874, "eta_s_0": 1.16704, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 3000.0, "err_V_0": 0.0, "err_K_0": 1000000000.0, "err_K_prime_0": 0.1, "err_Debye_0": 7.0, "err_grueneisen_0": 0.03, "err_q_0": 0.1, "err_G_0": 4000000000.0, "err_Gprime_0": 0.1, "err_eta_s_0": 0.2, } Mineral.__init__(self)
[docs] class fe_post_perovskite(Mineral): def __init__(self): formula = "FeSiO3" formula = dictionarize_formula(formula) self.params = { "name": "Fe_Post_Perovskite", "formula": formula, "equation_of_state": "slb3", "F_0": -981806.9, "V_0": 2.5459e-05, "K_0": 2.312e11, "Kprime_0": 4.0, "Debye_0": 781.3465, "grueneisen_0": 1.89155, "q_0": 1.09081, "G_0": 1.295e11, "Gprime_0": 1.44675, "eta_s_0": 1.36382, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.property_modifiers = [ ["linear", {"delta_E": 0.0, "delta_S": 13.38, "delta_V": 0.0}] ] self.uncertainties = { "err_F_0": 21000.0, "err_V_0": 0.0, "err_K_0": 10000000000.0, "err_K_prime_0": 1.0, "err_Debye_0": 52.0, "err_grueneisen_0": 0.3, "err_q_0": 1.0, "err_G_0": 5000000000.0, "err_Gprime_0": 0.1, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class al_post_perovskite(Mineral): def __init__(self): formula = "AlAlO3" formula = dictionarize_formula(formula) self.params = { "name": "Al_Post_Perovskite", "formula": formula, "equation_of_state": "slb3", "F_0": -1377582.0, "V_0": 2.3847e-05, "K_0": 2.49e11, "Kprime_0": 4.0, "Debye_0": 762.1951, "grueneisen_0": 1.64573, "q_0": 1.09081, "G_0": 91965310000.0, "Gprime_0": 1.81603, "eta_s_0": 2.83762, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 4000.0, "err_V_0": 0.0, "err_K_0": 20000000000.0, "err_K_prime_0": 0.1, "err_Debye_0": 9.0, "err_grueneisen_0": 0.02, "err_q_0": 1.0, "err_G_0": 10000000000.0, "err_Gprime_0": 0.1, "err_eta_s_0": 0.2, } Mineral.__init__(self)
[docs] class periclase(Mineral): def __init__(self): formula = "MgO" formula = dictionarize_formula(formula) self.params = { "name": "Periclase", "formula": formula, "equation_of_state": "slb3", "F_0": -569444.6, "V_0": 1.1244e-05, "K_0": 1.613836e11, "Kprime_0": 3.84045, "Debye_0": 767.0977, "grueneisen_0": 1.36127, "q_0": 1.7217, "G_0": 1.309e11, "Gprime_0": 2.1438, "eta_s_0": 2.81765, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 0.0, "err_V_0": 0.0, "err_K_0": 3000000000.0, "err_K_prime_0": 0.2, "err_Debye_0": 9.0, "err_grueneisen_0": 0.05, "err_q_0": 0.2, "err_G_0": 1000000000.0, "err_Gprime_0": 0.1, "err_eta_s_0": 0.2, } Mineral.__init__(self)
[docs] class wuestite(Mineral): def __init__(self): formula = "FeO" formula = dictionarize_formula(formula) self.params = { "name": "Wuestite", "formula": formula, "equation_of_state": "slb3", "F_0": -242146.0, "V_0": 1.2264e-05, "K_0": 1.794442e11, "Kprime_0": 4.9376, "Debye_0": 454.1592, "grueneisen_0": 1.53047, "q_0": 1.7217, "G_0": 59000000000.0, "Gprime_0": 1.44673, "eta_s_0": -0.05731, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.property_modifiers = [ ["linear", {"delta_E": 0.0, "delta_S": 13.38, "delta_V": 0.0}] ] self.uncertainties = { "err_F_0": 1000.0, "err_V_0": 0.0, "err_K_0": 1000000000.0, "err_K_prime_0": 0.2, "err_Debye_0": 21.0, "err_grueneisen_0": 0.13, "err_q_0": 1.0, "err_G_0": 1000000000.0, "err_Gprime_0": 0.1, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class mg_ca_ferrite(Mineral): def __init__(self): formula = "MgAl2O4" formula = dictionarize_formula(formula) self.params = { "name": "Mg_Ca_Ferrite", "formula": formula, "equation_of_state": "slb3", "F_0": -2122169.0, "V_0": 3.6177e-05, "K_0": 2.106663e11, "Kprime_0": 4.0528, "Debye_0": 838.6291, "grueneisen_0": 1.31156, "q_0": 1.0, "G_0": 1.29826e11, "Gprime_0": 1.75878, "eta_s_0": 2.1073, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 4000.0, "err_V_0": 0.0, "err_K_0": 1000000000.0, "err_K_prime_0": 0.1, "err_Debye_0": 16.0, "err_grueneisen_0": 0.3, "err_q_0": 1.0, "err_G_0": 1000000000.0, "err_Gprime_0": 0.1, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class fe_ca_ferrite(Mineral): def __init__(self): formula = "FeAl2O4" formula = dictionarize_formula(formula) self.params = { "name": "Fe_Ca_Ferrite", "formula": formula, "equation_of_state": "slb3", "F_0": -1790284.0, "V_0": 3.7258e-05, "K_0": 2.106663e11, "Kprime_0": 4.0528, "Debye_0": 804.1986, "grueneisen_0": 1.31156, "q_0": 1.0, "G_0": 1.535236e11, "Gprime_0": 1.75878, "eta_s_0": 3.0268, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.property_modifiers = [ ["linear", {"delta_E": 0.0, "delta_S": 13.38, "delta_V": 0.0}] ] self.uncertainties = { "err_F_0": 25000.0, "err_V_0": 0.0, "err_K_0": 10000000000.0, "err_K_prime_0": 1.0, "err_Debye_0": 69.0, "err_grueneisen_0": 0.3, "err_q_0": 1.0, "err_G_0": 10000000000.0, "err_Gprime_0": 0.5, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class na_ca_ferrite(Mineral): def __init__(self): formula = "NaAlSiO4" formula = dictionarize_formula(formula) self.params = { "name": "Na_Ca_Ferrite", "formula": formula, "equation_of_state": "slb3", "F_0": -1844129.0, "V_0": 3.627e-05, "K_0": 1.613385e11, "Kprime_0": 4.32479, "Debye_0": 812.4769, "grueneisen_0": 0.69428, "q_0": 1.0, "G_0": 1.220049e11, "Gprime_0": 2.07687, "eta_s_0": 2.79016, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 11000.0, "err_V_0": 0.0, "err_K_0": 1000000000.0, "err_K_prime_0": 0.1, "err_Debye_0": 51.0, "err_grueneisen_0": 0.3, "err_q_0": 1.0, "err_G_0": 1000000000.0, "err_Gprime_0": 0.1, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class kyanite(Mineral): def __init__(self): formula = "Al2SiO5" formula = dictionarize_formula(formula) self.params = { "name": "Kyanite", "formula": formula, "equation_of_state": "slb3", "F_0": -2446058.0, "V_0": 4.4227e-05, "K_0": 1.6e11, "Kprime_0": 4.0, "Debye_0": 943.1665, "grueneisen_0": 0.9255, "q_0": 1.0, "G_0": 1.204033e11, "Gprime_0": 1.7308, "eta_s_0": 2.96665, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 4000.0, "err_V_0": 0.0, "err_K_0": 1000000000.0, "err_K_prime_0": 0.0, "err_Debye_0": 8.0, "err_grueneisen_0": 0.07, "err_q_0": 1.0, "err_G_0": 10000000000.0, "err_Gprime_0": 0.5, "err_eta_s_0": 1.0, } Mineral.__init__(self)
[docs] class nepheline(Mineral): def __init__(self): formula = "NaAlSiO4" formula = dictionarize_formula(formula) self.params = { "name": "Nepheline", "formula": formula, "equation_of_state": "slb3", "F_0": -1992104.0, "V_0": 5.46684e-05, "K_0": 53077990000.0, "Kprime_0": 4.0, "Debye_0": 700.9422, "grueneisen_0": 0.69428, "q_0": 1.0, "G_0": 30700000000.0, "Gprime_0": 1.33031, "eta_s_0": 0.6291, "n": sum(formula.values()), "molar_mass": formula_mass(formula), } self.uncertainties = { "err_F_0": 3000.0, "err_V_0": 0.0, "err_K_0": 1000000000.0, "err_K_prime_0": 1.0, "err_Debye_0": 13.0, "err_grueneisen_0": 0.03, "err_q_0": 1.0, "err_G_0": 1000000000.0, "err_Gprime_0": 0.5, "err_eta_s_0": 1.0, } Mineral.__init__(self)
""" Mineral aliases """ # Feldspars ab = albite an = anorthite # LP Spinels sp = spinel hc = hercynite # Olivine polymorphs fo = forsterite fa = fayalite mgwa = mg_wadsleyite fewa = fe_wadsleyite mgri = mg_ringwoodite feri = fe_ringwoodite # Orthopyroxenes en = enstatite fs = ferrosilite mgts = mg_tschermaks odi = ortho_diopside # Clinopyroxenes di = diopside he = hedenbergite cen = clinoenstatite cats = ca_tschermaks jd = jadeite mgc2 = hp_clinoenstatite fec2 = hp_clinoferrosilite hpcen = hp_clinoenstatite hpcfs = hp_clinoferrosilite # Perovskites mgpv = mg_perovskite mg_bridgmanite = mg_perovskite fepv = fe_perovskite fe_bridgmanite = fe_perovskite alpv = al_perovskite capv = ca_perovskite # Ilmenite group mgil = mg_akimotoite feil = fe_akimotoite co = corundum # Garnet group py = pyrope al = almandine gr = grossular mgmj = mg_majorite jdmj = jd_majorite # Quartz polymorphs qtz = quartz coes = coesite st = stishovite seif = seifertite # Post perovskites mppv = mg_post_perovskite fppv = fe_post_perovskite appv = al_post_perovskite # Magnesiowuestite pe = periclase wu = wuestite # Calcium ferrite structured phases mgcf = mg_ca_ferrite fecf = fe_ca_ferrite nacf = na_ca_ferrite # Al2SiO5 polymorphs ky = kyanite # Nepheline group neph = nepheline # Solid solution aliases c2c = c2c_pyroxene cf = ca_ferrite_structured_phase cpx = clinopyroxene gt = garnet il = akimotoite ilmenite_group = akimotoite mw = ferropericlase magnesiowuestite = ferropericlase ol = mg_fe_olivine opx = orthopyroxene plag = plagioclase ppv = post_perovskite pv = mg_fe_perovskite mg_fe_bridgmanite = mg_fe_perovskite mg_fe_silicate_perovskite = mg_fe_perovskite ri = mg_fe_ringwoodite spinel_group = mg_fe_aluminous_spinel wa = mg_fe_wadsleyite spinelloid_III = mg_fe_wadsleyite