Source code for burnman.minerals.SE_2015
# 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": [
[
1811.0,
[
1225.7,
124.134,
-23.5143,
77359.0,
0.0,
0.0,
0.0,
-0.439752e-2,
-5.8927e-8,
0.0,
0.0,
0.0,
0.0,
],
],
[
6000.0,
[
-25383.6,
299.3126,
-46.0,
0.0,
0.0,
0.0,
2.29603e31,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
],
],
[
12000.0,
[
-25383.4,
299.3122,
-45.99997,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
],
],
],
"V_0": 7.05e-6, # V0
"K_0": 170.0e9, # b8
"Kprime_0": 6.2, # b9
"theta_0": 300, # b3
"grueneisen_0": 1.55, # b1
"delta": [6.0, 15.0], # b5, b7
"b": [1.0, 3.0], # b4, b6
}
self.property_modifiers = [
[
"magnetic_chs",
{
"structural_parameter": 0.4,
"curie_temperature": [1043.0, 0.0],
"magnetic_moment": [2.22, 0.0],
},
]
]
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": [
[
1811.0,
[
-236.7,
132.416,
-24.6643,
77359.0,
0.0,
0.0,
0.0,
-0.375752e-2,
-5.8927e-8,
0.0,
0.0,
0.0,
0.0,
],
],
[
6000.0,
[
-27097.4,
300.2526,
-46.0,
0.0,
0.0,
0.0,
2.78854e31,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
],
],
[
12000.0,
[
-27097.1,
300.2522,
-45.99996,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
],
],
],
"V_0": 6.826e-6, # V0
"K_0": 140.0e9, # b8
"Kprime_0": 8.0, # b9
"theta_0": 250.0, # b3
"grueneisen_0": 2.0, # b1
"delta": [4.0, 10.0], # b5, b7
"b": [1.0, 3.0], # b2, b6
}
self.property_modifiers = [
[
"magnetic_chs",
{
"structural_parameter": 0.28,
"curie_temperature": [201.0, 0.0],
"magnetic_moment": [2.1, 0.0],
},
]
]
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": [
[
1811.0,
[
-2480.08,
136.725,
-24.6643,
77359.0,
0.0,
0.0,
0.0,
-0.375752e-2,
-5.8927e-8,
0.0,
0.0,
0.0,
0.0,
],
],
[
6000.0,
[
-29340.8,
304.5616,
-46.0,
0.0,
0.0,
0.0,
2.78854e31,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
],
],
[
12000.0,
[
-29340.5,
304.5612,
-45.99996,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
],
],
],
"V_0": 6.677e-6, # V0
"K_0": 170.0e9, # b8
"Kprime_0": 5.5, # b9
"theta_0": 250.0, # b3
"grueneisen_0": 2.85, # b1
"delta": [6.0, 10.0], # 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": 1.0}
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": [
[
1811.0,
[
13265.87,
117.5756,
-23.5143,
77359.0,
0.0,
0.0,
0.0,
-0.439752e-2,
-5.8927e-8,
0.0,
-0.3675155e-20,
0.0,
0.0,
0.0,
],
],
[
12000.0,
[
-10838.8,
291.302,
-46.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
],
],
],
"V_0": 7.4602e-6, # V0
"K_0": 165.0e9, # b8
"Kprime_0": 4.4729, # b9
"theta_0": 250.0, # b3
"grueneisen_0": 2.0, # b1
"delta": [6.0, 4.0], # b5, b7
"b": [1.0, 5.10624], # b4, b6
}
Mineral.__init__(self)