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 - 2015 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 ..mineral import Mineral
from ..solidsolution import SolidSolution
from ..solutionmodel import *
from ..processchemistry import read_masses, dictionarize_formula, formula_mass

atomic_masses = read_masses()

'''
SOLID SOLUTIONS
from inv251010 of HeFESTo
'''


[docs]class c2c_pyroxene(SolidSolution): def __init__(self, molar_fractions=None): self.name = 'C2/c pyroxene' self.type = 'ideal' self.endmembers = [ [hp_clinoenstatite(), '[Mg]2Si2O6'], [hp_clinoferrosilite(), '[Fe]2Si2O6']] SolidSolution.__init__(self, molar_fractions)
[docs]class ca_ferrite_structured_phase(SolidSolution): def __init__(self, molar_fractions=None): self.name = 'calcium ferrite structured phase' self.type = 'ideal' self.endmembers = [[mg_ca_ferrite(), '[Mg]Al[Al]O4'], [ fe_ca_ferrite(), '[Fe]Al[Al]O4'], [na_ca_ferrite(), '[Na]Al[Si]O4']] SolidSolution.__init__(self, molar_fractions)
[docs]class clinopyroxene(SolidSolution): def __init__(self, molar_fractions=None): self.name = 'clinopyroxene' self.type = 'symmetric' self.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']] self.energy_interaction = [ [0., 24.74e3, 26.e3, 24.3e3], [24.74e3, 0., 0.e3], [60.53136e3, 0.0], [10.e3]] SolidSolution.__init__(self, molar_fractions)
[docs]class garnet(SolidSolution): def __init__(self, molar_fractions=None): self.name = 'garnet' self.type = 'symmetric' self.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']] self.energy_interaction = [ [0.0, 30.e3, 21.20278e3, 0.0], [0.0, 0.0, 0.0], [57.77596e3, 0.0], [0.0]] SolidSolution.__init__(self, molar_fractions)
[docs]class akimotoite(SolidSolution): def __init__(self, molar_fractions=None): self.name = 'akimotoite/ilmenite' self.type = 'symmetric' self.endmembers = [[mg_akimotoite(), '[Mg][Si]O3'], [ fe_akimotoite(), '[Fe][Si]O3'], [corundum(), '[Al][Al]O3']] self.energy_interaction = [[0.0, 66.e3], [66.e3]] SolidSolution.__init__(self, molar_fractions)
[docs]class ferropericlase(SolidSolution): def __init__(self, molar_fractions=None): self.name = 'magnesiowustite/ferropericlase' self.type = 'symmetric' self.endmembers = [[periclase(), '[Mg]O'], [wuestite(), '[Fe]O']] self.energy_interaction = [[13.e3]] SolidSolution.__init__(self, molar_fractions)
[docs]class mg_fe_olivine(SolidSolution): def __init__(self, molar_fractions=None): self.name = 'olivine' self.type = 'symmetric' self.endmembers = [[ forsterite(), '[Mg]2SiO4'], [fayalite(), '[Fe]2SiO4']] self.energy_interaction = [[7.81322e3]] SolidSolution.__init__(self, molar_fractions)
[docs]class orthopyroxene(SolidSolution): def __init__(self, molar_fractions=None): self.name = 'orthopyroxene' self.type = 'symmetric' self.endmembers = [[enstatite(), '[Mg][Mg][Si]SiO6'], [ferrosilite(), '[Fe][Fe][Si]SiO6'], [ mg_tschermaks(), '[Mg][Al][Al]SiO6'], [ortho_diopside(), '[Ca][Mg][Si]SiO6']] self.energy_interaction = [ [0.0, 0.0, 32.11352e3], [0.0, 0.0], [48.35316e3]] SolidSolution.__init__(self, molar_fractions)
[docs]class plagioclase(SolidSolution): def __init__(self, molar_fractions=None): self.name = 'plagioclase' self.type = 'symmetric' self.endmembers = [ [anorthite(), '[Ca][Al]2Si2O8'], [albite(), '[Na][Al1/2Si1/2]2Si2O8']] self.energy_interaction = [[26.0e3]] SolidSolution.__init__(self, molar_fractions)
[docs]class post_perovskite(SolidSolution): def __init__(self, molar_fractions=None): self.name = 'post-perovskite/bridgmanite' self.type = 'symmetric' self.endmembers = [[mg_post_perovskite(), '[Mg][Si]O3'], [ fe_post_perovskite(), '[Fe][Si]O3'], [al_post_perovskite(), '[Al][Al]O3']] self.energy_interaction = [[0.0, 60.0e3], [0.0]] SolidSolution.__init__(self, molar_fractions)
[docs]class mg_fe_perovskite(SolidSolution): def __init__(self, molar_fractions=None): self.name = 'magnesium silicate perovskite/bridgmanite' self.type = 'symmetric' self.endmembers = [[mg_perovskite(), '[Mg][Si]O3'], [ fe_perovskite(), '[Fe][Si]O3'], [al_perovskite(), '[Al][Al]O3']] self.energy_interaction = [[0.0, 116.0e3], [0.0]] SolidSolution.__init__(self, molar_fractions)
[docs]class mg_fe_ringwoodite(SolidSolution): def __init__(self, molar_fractions=None): self.name = 'ringwoodite' self.type = 'symmetric' self.endmembers = [ [mg_ringwoodite(), '[Mg]2SiO4'], [fe_ringwoodite(), '[Fe]2SiO4']] self.energy_interaction = [[9.34084e3]] SolidSolution.__init__(self, molar_fractions)
[docs]class mg_fe_aluminous_spinel(SolidSolution): def __init__(self, molar_fractions=None): self.name = 'spinel-hercynite binary, fixed order' self.type = 'symmetric' self.endmembers = [[spinel(), '[Mg3/4Al1/4]4[Al7/8Mg1/8]8O16'], [ hercynite(), '[Fe3/4Al1/4]4[Al7/8Fe1/8]8O16']] self.energy_interaction = [[5.87646e3]] SolidSolution.__init__(self, molar_fractions)
[docs]class mg_fe_wadsleyite(SolidSolution): def __init__(self, molar_fractions=None): self.name = 'wadsleyite' self.type = 'symmetric' self.endmembers = [ [mg_wadsleyite(), '[Mg]2SiO4'], [fe_wadsleyite(), '[Fe]2SiO4']] self.energy_interaction = [[16.74718e3]] SolidSolution.__init__(self, 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, atomic_masses)} 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, atomic_masses)} 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': 1.969428e+11, 'Kprime_0': 5.68282, 'Debye_0': 842.8104, 'grueneisen_0': 1.02283, 'q_0': 2.71208, 'G_0': 1.085e+11, 'Gprime_0': 0.37303, 'eta_s_0': 2.66282, 'n': sum(formula.values()), 'molar_mass': formula_mass(formula, atomic_masses)} 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': 2.088965e+11, '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, atomic_masses)} 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': 1.279555e+11, '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, atomic_masses)} 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': 1.349622e+11, '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, atomic_masses)} 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': 1.686948e+11, 'Kprime_0': 4.3229, 'Debye_0': 843.4973, 'grueneisen_0': 1.2061, 'q_0': 2.0188, 'G_0': 1.12e+11, 'Gprime_0': 1.44424, 'eta_s_0': 2.63683, 'n': sum(formula.values()), 'molar_mass': formula_mass(formula, atomic_masses)} 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': 1.68591e+11, '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, atomic_masses)} 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': 1.849009e+11, 'Kprime_0': 4.22035, 'Debye_0': 877.7094, 'grueneisen_0': 1.10791, 'q_0': 2.3914, 'G_0': 1.23e+11, 'Gprime_0': 1.35412, 'eta_s_0': 2.30461, 'n': sum(formula.values()), 'molar_mass': formula_mass(formula, atomic_masses)} 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': 2.13412e+11, '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, atomic_masses)} 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': 1.070768e+11, '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, atomic_masses)} 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': 1.005386e+11, '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, atomic_masses)} 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': 1.070768e+11, '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, atomic_masses)} 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': 1.070768e+11, '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, atomic_masses)} 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': 1.122413e+11, '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, atomic_masses)} 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': 1.192555e+11, '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, atomic_masses)} 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': 1.122413e+11, '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, atomic_masses)} 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': 1.122413e+11, '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, atomic_masses)} 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': 1.422873e+11, '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, atomic_masses)} 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': 1.160254e+11, '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, atomic_masses)} 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': 1.160254e+11, '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, atomic_masses)} 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': 2.36e+11, 'Kprime_0': 3.9, 'Debye_0': 795.779, 'grueneisen_0': 1.88839, 'q_0': 0.89769, 'G_0': 1.568315e+11, 'Gprime_0': 2.22713, 'eta_s_0': 1.28818, 'n': sum(formula.values()), 'molar_mass': formula_mass(formula, atomic_masses)} 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': 2.10706e+11, 'Kprime_0': 5.62088, 'Debye_0': 935.9778, 'grueneisen_0': 1.18984, 'q_0': 2.34514, 'G_0': 1.32e+11, 'Gprime_0': 1.57889, 'eta_s_0': 2.80782, 'n': sum(formula.values()), 'molar_mass': formula_mass(formula, atomic_masses)} 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': 2.10706e+11, 'Kprime_0': 5.62088, 'Debye_0': 887.8709, 'grueneisen_0': 1.18984, 'q_0': 2.34514, 'G_0': 1.523046e+11, 'Gprime_0': 1.57889, 'eta_s_0': 3.5716, 'n': sum(formula.values()), 'molar_mass': formula_mass(formula, atomic_masses)} 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': 2.525457e+11, 'Kprime_0': 4.33728, 'Debye_0': 932.5696, 'grueneisen_0': 1.32442, 'q_0': 1.30316, 'G_0': 1.632e+11, 'Gprime_0': 1.64174, 'eta_s_0': 2.8316, 'n': sum(formula.values()), 'molar_mass': formula_mass(formula, atomic_masses)} 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': 1.702396e+11, '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, atomic_masses)} 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': 1.738963e+11, '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, atomic_masses)} 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': 1.670622e+11, 'Kprime_0': 3.91544, 'Debye_0': 822.743, 'grueneisen_0': 1.05404, 'q_0': 1.88887, 'G_0': 1.09e+11, 'Gprime_0': 1.16274, 'eta_s_0': 2.38418, 'n': sum(formula.values()), 'molar_mass': formula_mass(formula, atomic_masses)} 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': 1.651183e+11, '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, atomic_masses)} 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': 1.770772e+11, 'Kprime_0': 4.11067, 'Debye_0': 895.914, 'grueneisen_0': 1.01424, 'q_0': 1.42169, 'G_0': 1.25e+11, 'Gprime_0': 1.35756, 'eta_s_0': 3.30517, 'n': sum(formula.values()), 'molar_mass': formula_mass(formula, atomic_masses)} 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, atomic_masses)} 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': 1.135856e+11, '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, atomic_masses)} 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': 3.143352e+11, 'Kprime_0': 3.75122, 'Debye_0': 1107.824, 'grueneisen_0': 1.37466, 'q_0': 2.83517, 'G_0': 2.2e+11, 'Gprime_0': 1.93334, 'eta_s_0': 4.60904, 'n': sum(formula.values()), 'molar_mass': formula_mass(formula, atomic_masses)} 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': 3.275843e+11, 'Kprime_0': 4.01553, 'Debye_0': 1140.772, 'grueneisen_0': 1.37466, 'q_0': 2.83517, 'G_0': 2.274532e+11, 'Gprime_0': 1.76965, 'eta_s_0': 4.97108, 'n': sum(formula.values()), 'molar_mass': formula_mass(formula, atomic_masses)} 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': 2.505264e+11, 'Kprime_0': 4.14, 'Debye_0': 905.9412, 'grueneisen_0': 1.56508, 'q_0': 1.10945, 'G_0': 1.729e+11, 'Gprime_0': 1.69037, 'eta_s_0': 2.56536, 'n': sum(formula.values()), 'molar_mass': formula_mass(formula, atomic_masses)} 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': 2.721152e+11, 'Kprime_0': 4.14, 'Debye_0': 870.8122, 'grueneisen_0': 1.56508, 'q_0': 1.10945, 'G_0': 1.326849e+11, 'Gprime_0': 1.37485, 'eta_s_0': 2.29211, 'n': sum(formula.values()), 'molar_mass': formula_mass(formula, atomic_masses)} 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': 2.582e+11, 'Kprime_0': 4.14, 'Debye_0': 886.4601, 'grueneisen_0': 1.56508, 'q_0': 1.10945, 'G_0': 1.713116e+11, 'Gprime_0': 1.49706, 'eta_s_0': 2.47126, 'n': sum(formula.values()), 'molar_mass': formula_mass(formula, atomic_masses)} 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': 2.312e+11, 'Kprime_0': 4.0, 'Debye_0': 855.8173, 'grueneisen_0': 1.89155, 'q_0': 1.09081, 'G_0': 1.50167e+11, 'Gprime_0': 1.97874, 'eta_s_0': 1.16704, 'n': sum(formula.values()), 'molar_mass': formula_mass(formula, atomic_masses)} 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': 2.312e+11, 'Kprime_0': 4.0, 'Debye_0': 781.3465, 'grueneisen_0': 1.89155, 'q_0': 1.09081, 'G_0': 1.295e+11, 'Gprime_0': 1.44675, 'eta_s_0': 1.36382, 'n': sum(formula.values()), 'molar_mass': formula_mass(formula, atomic_masses)} 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': 2.49e+11, '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, atomic_masses)} 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': 1.613836e+11, 'Kprime_0': 3.84045, 'Debye_0': 767.0977, 'grueneisen_0': 1.36127, 'q_0': 1.7217, 'G_0': 1.309e+11, 'Gprime_0': 2.1438, 'eta_s_0': 2.81765, 'n': sum(formula.values()), 'molar_mass': formula_mass(formula, atomic_masses)} 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': 1.794442e+11, '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, atomic_masses)} 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': 2.106663e+11, 'Kprime_0': 4.0528, 'Debye_0': 838.6291, 'grueneisen_0': 1.31156, 'q_0': 1.0, 'G_0': 1.29826e+11, 'Gprime_0': 1.75878, 'eta_s_0': 2.1073, 'n': sum(formula.values()), 'molar_mass': formula_mass(formula, atomic_masses)} 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': 2.106663e+11, 'Kprime_0': 4.0528, 'Debye_0': 804.1986, 'grueneisen_0': 1.31156, 'q_0': 1.0, 'G_0': 1.535236e+11, 'Gprime_0': 1.75878, 'eta_s_0': 3.0268, 'n': sum(formula.values()), 'molar_mass': formula_mass(formula, atomic_masses)} 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': 1.613385e+11, 'Kprime_0': 4.32479, 'Debye_0': 812.4769, 'grueneisen_0': 0.69428, 'q_0': 1.0, 'G_0': 1.220049e+11, 'Gprime_0': 2.07687, 'eta_s_0': 2.79016, 'n': sum(formula.values()), 'molar_mass': formula_mass(formula, atomic_masses)} 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': 1.6e+11, 'Kprime_0': 4.0, 'Debye_0': 943.1665, 'grueneisen_0': 0.9255, 'q_0': 1.0, 'G_0': 1.204033e+11, 'Gprime_0': 1.7308, 'eta_s_0': 2.96665, 'n': sum(formula.values()), 'molar_mass': formula_mass(formula, atomic_masses)} 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, atomic_masses)} 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