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)