# This file is part of BurnMan - a thermoelastic and thermodynamic toolkit for
# the Earth and Planetary Sciences
# Copyright (C) 2012 - 2021 by the BurnMan team, released under the GNU
# GPL v2 or later.
"""
Saxena and Eriksson (2015)
^^^^^^^^^^^^^^^^^^^^^^^^^^
Iron endmember minerals and melt taken from :cite:`SE2015`
using the equation of state of :cite:`Brosh2007`.
1 bar gibbs free energy coefficients are given in the following order:
[[T_max, [const, T, T*ln(T), T^(-1), T^(-2), T^(-3), T^(-9),
T^2, T^3, T^4, T^7, T^(1/2), ln(T)]]
"""
from __future__ import absolute_import
from ..classes.mineral import Mineral
from ..utils.chemistry import formula_mass
[docs]class bcc_iron(Mineral):
"""
BCC iron from :cite:`SE2015`.
"""
def __init__(self):
formula = {'Fe': 1.0}
m = formula_mass(formula)
self.params = {
'name': 'BCC iron',
'formula': formula,
'equation_of_state': 'brosh_calphad',
'molar_mass': m,
'n': sum(formula.values()),
'gibbs_coefficients': [[1811., [1225.7, 124.134, -23.5143, 77359.,
0., 0., 0., -0.439752e-2,
-5.8927e-8, 0., 0., 0., 0.]],
[6000., [-25383.6, 299.3126, -46., 0.,
0., 0., 2.29603e31, 0., 0.,
0., 0., 0., 0.]],
[12000., [-25383.4, 299.3122, -45.99997, 0.,
0., 0., 0., 0., 0.,
0., 0., 0., 0.]]],
'V_0': 7.05e-6, # V0
'K_0': 170.e9, # b8
'Kprime_0': 6.2, # b9
'theta_0': 300, # b3
'grueneisen_0': 1.55, # b1
'delta': [6., 15.], # b5, b7
'b': [1., 3.] # b4, b6
}
self.property_modifiers = [['magnetic_chs',
{'structural_parameter': 0.4,
'curie_temperature': [1043., 0.],
'magnetic_moment': [2.22, 0.]}]]
Mineral.__init__(self)
[docs]class fcc_iron(Mineral):
"""
FCC iron from :cite:`SE2015`.
"""
def __init__(self):
formula = {'Fe': 1.0}
m = formula_mass(formula)
self.params = {
'name': 'FCC iron',
'formula': formula,
'equation_of_state': 'brosh_calphad',
'molar_mass': m,
'n': sum(formula.values()),
'gibbs_coefficients': [[1811., [-236.7, 132.416, -24.6643, 77359.,
0., 0., 0., -0.375752e-2,
-5.8927e-8, 0., 0., 0., 0.]],
[6000., [-27097.4, 300.2526, -46., 0.,
0., 0., 2.78854e31, 0., 0.,
0., 0., 0., 0.]],
[12000., [-27097.1, 300.2522, -45.99996, 0.,
0., 0., 0., 0., 0.,
0., 0., 0., 0.]]],
'V_0': 6.826e-6, # V0
'K_0': 140.e9, # b8
'Kprime_0': 8., # b9
'theta_0': 250., # b3
'grueneisen_0': 2., # b1
'delta': [4., 10.], # b5, b7
'b': [1., 3.] # b2, b6
}
self.property_modifiers = [['magnetic_chs',
{'structural_parameter': 0.28,
'curie_temperature': [201., 0.],
'magnetic_moment': [2.1, 0.]}]]
Mineral.__init__(self)
[docs]class hcp_iron(Mineral):
"""
HCP iron from :cite:`SE2015`.
"""
def __init__(self):
formula = {'Fe': 1.0}
m = formula_mass(formula)
self.params = {
'name': 'HCP iron',
'formula': formula,
'equation_of_state': 'brosh_calphad',
'molar_mass': m,
'n': sum(formula.values()),
'gibbs_coefficients': [[1811., [-2480.08, 136.725, -24.6643,
77359., 0., 0., 0., -0.375752e-2,
-5.8927e-8, 0., 0., 0., 0.]],
[6000., [-29340.8, 304.5616, -46., 0.,
0., 0., 2.78854e31, 0., 0.,
0., 0., 0., 0.]],
[12000., [-29340.5, 304.5612, -45.99996, 0.,
0., 0., 0., 0., 0.,
0., 0., 0., 0.]]],
'V_0': 6.677e-6, # V0
'K_0': 170.e9, # b8
'Kprime_0': 5.5, # b9
'theta_0': 250., # b3
'grueneisen_0': 2.85, # b1
'delta': [6., 10.], # b5, b7
'b': [0.7, 2.49614] # b4, b6
}
Mineral.__init__(self)
[docs]class liquid_iron(Mineral):
"""
Liquid iron from :cite:`SE2015`.
"""
def __init__(self):
formula = {'Fe': 1.}
m = formula_mass(formula)
self.params = {
'name': 'Liquid iron',
'formula': formula,
'equation_of_state': 'brosh_calphad',
'molar_mass': m,
'n': sum(formula.values()),
'gibbs_coefficients': [[1811., [13265.87, 117.5756, -23.5143,
77359., 0., 0., 0., -0.439752e-2,
-5.8927e-8, 0., -0.3675155e-20,
0., 0., 0.]],
[12000., [-10838.8, 291.302, -46., 0.,
0., 0., 0., 0., 0.,
0., 0., 0., 0.]]],
'V_0': 7.4602e-6, # V0
'K_0': 165.e9, # b8
'Kprime_0': 4.4729, # b9
'theta_0': 250., # b3
'grueneisen_0': 2., # b1
'delta': [6., 4.], # b5, b7
'b': [1., 5.10624] # b4, b6
}
Mineral.__init__(self)