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KMFBZ_2017.py
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KMFBZ_2017.py
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# 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.
"""
from Kurnosov et al. Nature 2017
Kurnosov, A., et al. "Evidence for a Fe3+-rich pyrolitic lower mantle from
(Al, Fe)-bearing bridgmanite elasticity data."
Nature 543.7646 (2017): 543-546. doi:10.1038/nature21390
"""
from __future__ import absolute_import
from ..classes.mineral import Mineral
from ..classes.solution import Solution
from ..classes.solutionmodel import IdealSolution, SymmetricRegularSolution
from ..utils.chemistry import dictionarize_formula, formula_mass
"""
SOLID SOLUTIONS
"""
class bridgmanite(Solution):
def __init__(self, molar_fractions=None):
self.name = "bridgmanite/perovskite"
self.solution_model = IdealSolution(
endmembers=[
[mg_si_perovskite(), "[Mg][Si]O3"],
[fe_si_perovskite(), "[Fe][Si]O3"],
[al_al_perovskite(), "[Al][Al]O3"],
[fe_al_perovskite(), "[Fe][Al]O3"],
]
)
Solution.__init__(self, molar_fractions=molar_fractions)
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)
"""
ENDMEMBERS
"""
class mg_si_perovskite(Mineral):
def __init__(self):
formula = "MgSiO3"
formula = dictionarize_formula(formula)
self.params = {
"name": "MgSiO3 perovskite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -1368000.0,
"V_0": 2.4445e-05,
"K_0": 2.51e11,
"Kprime_0": 4.1,
"Debye_0": 905.0,
"grueneisen_0": 1.57,
"q_0": 1.1,
"G_0": 1.73e11,
"Gprime_0": 1.7,
"eta_s_0": 2.3,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
Mineral.__init__(self)
class fe_si_perovskite(Mineral):
def __init__(self):
formula = "FeSiO3"
formula = dictionarize_formula(formula)
self.params = {
"name": "FeSiO3 perovskite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -1043000.0,
"V_0": 2.534e-05,
"K_0": 2.72e11,
"Kprime_0": 4.1,
"Debye_0": 871.0,
"grueneisen_0": 1.57,
"q_0": 1.1,
"G_0": 1.33 + 11,
"Gprime_0": 1.4,
"eta_s_0": 2.3,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
Mineral.__init__(self)
class fe_al_perovskite(Mineral):
def __init__(self):
formula = "FeAlO3"
formula = dictionarize_formula(formula)
self.params = {
"name": "FeAlO3 perovskite",
"formula": formula,
"equation_of_state": "slb3",
"V_0": 2.69e-05,
"K_0": 2.20e11,
"Kprime_0": 1.3,
"Debye_0": 886.0,
"grueneisen_0": 1.57,
"q_0": 1.1,
"G_0": 96.0e09,
"Gprime_0": 3.4,
"eta_s_0": 2.5,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
Mineral.__init__(self)
class al_al_perovskite(Mineral):
def __init__(self):
formula = "Al2O3"
formula = dictionarize_formula(formula)
self.params = {
"name": "Al2O3 perovskite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -1533878.0,
"V_0": 2.494e-05,
"K_0": 2.58e11,
"Kprime_0": 4.1,
"Debye_0": 886.0,
"grueneisen_0": 1.57,
"q_0": 1.1,
"G_0": 1.71e11,
"Gprime_0": 1.5,
"eta_s_0": 2.5,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
Mineral.__init__(self)
class periclase(Mineral):
def __init__(self):
formula = "MgO"
formula = dictionarize_formula(formula)
self.params = {
"name": "Periclase",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -569000.0,
"V_0": 1.124e-05,
"K_0": 1.602e11,
"Kprime_0": 3.99,
"Debye_0": 767.0,
"grueneisen_0": 1.36,
"q_0": 1.7,
"G_0": 1.31e11,
"Gprime_0": 2.1,
"eta_s_0": 2.8,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
Mineral.__init__(self)
class wuestite(Mineral):
def __init__(self):
formula = "FeO"
formula = dictionarize_formula(formula)
self.params = {
"name": "Wuestite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -242000.0,
"V_0": 1.226e-05,
"K_0": 1.49e11,
"Kprime_0": 3.6,
"Debye_0": 454.0,
"grueneisen_0": 1.53,
"q_0": 1.7,
"G_0": 60.0e9,
"Gprime_0": 1.8,
"eta_s_0": 0.6,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
Mineral.__init__(self)
class ca_perovskite(Mineral):
def __init__(self):
formula = "CaSiO3"
formula = dictionarize_formula(formula)
self.params = {
"name": "CaSiO3 perovskite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -1463358.0,
"V_0": 2.754e-05,
"K_0": 2.36e11,
"Kprime_0": 3.9,
"Debye_0": 802.0,
"grueneisen_0": 1.89,
"q_0": 0.9,
"G_0": 1.57e11,
"Gprime_0": 2.2,
"eta_s_0": 1.3,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
Mineral.__init__(self)
class hcp_iron(Mineral):
def __init__(self):
formula = "Fe"
formula = dictionarize_formula(formula)
self.params = {
"name": "Hexagonal close packed iron",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -1463358.0,
"V_0": 0.673e-05,
"K_0": 1.64e11,
"Kprime_0": 4.0,
"Debye_0": 422.0,
"grueneisen_0": 1.71,
"q_0": 1.4,
"G_0": 0.815e11,
"Gprime_0": 1.9,
"eta_s_0": 7,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
Mineral.__init__(self)
"""
Mineral aliases
"""
perovskite = bridgmanite