[cig-commits] [commit] add_thermodynamic_potentials: Added preliminary metal-metal oxide buffer data (8cd22e2)
cig_noreply at geodynamics.org
cig_noreply at geodynamics.org
Tue Dec 9 09:56:45 PST 2014
Repository : https://github.com/geodynamics/burnman
On branch : add_thermodynamic_potentials
Link : https://github.com/geodynamics/burnman/compare/2e5646d93cedbbf8eae54cc37cffc14e0aa85180...d5ddad03ff9f30f5a4efaddb4e3ec585ea1a7c51
>---------------------------------------------------------------
commit 8cd22e22cd4000751cb897c496282421dfcd5952
Author: Bob Myhill <myhill.bob at gmail.com>
Date: Fri Sep 5 16:29:47 2014 +0200
Added preliminary metal-metal oxide buffer data
>---------------------------------------------------------------
8cd22e22cd4000751cb897c496282421dfcd5952
burnman/data/raw_endmember_datasets/tc-buffers.txt | 35 +++++
burnman/minerals/Metal_Metal_oxides.py | 160 +++++++++++++++++++++
2 files changed, 195 insertions(+)
diff --git a/burnman/data/raw_endmember_datasets/tc-buffers.txt b/burnman/data/raw_endmember_datasets/tc-buffers.txt
new file mode 100644
index 0000000..c8fcfb2
--- /dev/null
+++ b/burnman/data/raw_endmember_datasets/tc-buffers.txt
@@ -0,0 +1,35 @@
+ 8 don't fiddle with the numbers: you'll BREAK the dataset...
+
+4
+ Mo 1 15 1.0000 0
+ 0.00 0.02859 0.9391
+ 0.0339 0.000006276 38.8597 -0.012
+ 0.0000144 2608.0 4.46 -0.00171 0
+ MoO2 1 15 1.0000 10 2.0000 0
+ -591.500 0.050016 1.9799
+ 0.0561 0.000025590 -0.0176 0.0189
+ 0.0000440 1800.0 4.05 -0.00225 0
+ Re 1 15 1.0000 0
+ 0.00 0.03653 0.8862
+ 0.0237 0.000005448 0.068 0.00
+ 0.0000190 3600.0 4.05 -0.00110 0
+ ReO2 1 15 1.0000 10 2.0000 0
+ -445.140 0.04782 1.8779
+ 0.07689 0.00000993 -1207.13 -0.208
+ 0.0000440 1800.0 4.05 -0.00225 0
+ ReO3 1 15 1.0000 10 3.0000 0
+ -589.107 0.06926 3.3844
+ 0.1521 -0.00000322 -191.287 -1.288
+ 0.0000440 1800.0 4.05 -0.00225 0
+ Re2O7 1 15 2.0000 10 7.0000 0
+ -1263.150 0.20728 7.9372
+ 0.303 0.00000000 284.633 -2.430
+ 0.0000440 1800.0 4.05 -0.00225 0
+ Pt 1 15 1.0000 0
+ 0.00 0.04153 0.9107
+ 23.5192 0.00628644 0.0000 0.0000
+ 0.0000264 2777.15 4.82 -0.00138 0
+ PtO2 1 15 1.0000 10 2.0000 0
+ 171.5 0.0 1.9244
+ 0.000000 0.000000 0.000000 0.000000
+ 0.0000144 2460.00 4.00 -0.00163 0
diff --git a/burnman/minerals/Metal_Metal_oxides.py b/burnman/minerals/Metal_Metal_oxides.py
new file mode 100644
index 0000000..bd7a9c9
--- /dev/null
+++ b/burnman/minerals/Metal_Metal_oxides.py
@@ -0,0 +1,160 @@
+from burnman.mineral import Mineral
+from burnman.solidsolution import SolidSolution
+from burnman.processchemistry import read_masses, dictionarize_formula, formula_mass
+from burnman.solutionmodel import *
+
+atomic_masses=read_masses()
+
+class Mo (Mineral):
+ def __init__(self):
+ formula='Ni1.0'
+ formula = dictionarize_formula(formula)
+ self.params = {
+ 'name': 'Mo',
+ 'formula': formula,
+ 'equation_of_state': 'mtait',
+ 'H_0': 0.0 ,
+ 'S_0': 28.59 ,
+ 'V_0': 9.391e-06 ,
+ 'Cp': [33.9, 0.006276, 38859.7, -12.0] ,
+ 'a_0': 1.44e-05 ,
+ 'K_0': 2.608e+11 ,
+ 'Kprime_0': 4.46 ,
+ 'Kdprime_0': -1.71e-11 ,
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses)}
+
+class MoO2 (Mineral):
+ def __init__(self):
+ formula='Ni1.0O2.0'
+ formula = dictionarize_formula(formula)
+ self.params = {
+ 'name': 'MoO2',
+ 'formula': formula,
+ 'equation_of_state': 'mtait',
+ 'H_0': -591500.0 ,
+ 'S_0': 50.016 ,
+ 'V_0': 1.9799e-05 ,
+ 'Cp': [56.1, 0.02559, -17.6, 18.9] ,
+ 'a_0': 4.4e-05 ,
+ 'K_0': 1.8e+11 ,
+ 'Kprime_0': 4.05 ,
+ 'Kdprime_0': -2.25e-11 ,
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses)}
+
+class Re (Mineral):
+ def __init__(self):
+ formula='Ni1.0'
+ formula = dictionarize_formula(formula)
+ self.params = {
+ 'name': 'Re',
+ 'formula': formula,
+ 'equation_of_state': 'mtait',
+ 'H_0': 0.0 ,
+ 'S_0': 36.53 ,
+ 'V_0': 8.862e-06 ,
+ 'Cp': [23.7, 0.005448, 68.0, 0.0] ,
+ 'a_0': 1.9e-05 ,
+ 'K_0': 3.6e+11 ,
+ 'Kprime_0': 4.05 ,
+ 'Kdprime_0': -1.1e-11 ,
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses)}
+
+class ReO2 (Mineral):
+ def __init__(self):
+ formula='Ni1.0O2.0'
+ formula = dictionarize_formula(formula)
+ self.params = {
+ 'name': 'ReO2',
+ 'formula': formula,
+ 'equation_of_state': 'mtait',
+ 'H_0': -445140.0 ,
+ 'S_0': 47.82 ,
+ 'V_0': 1.8779e-05 ,
+ 'Cp': [76.89, 0.00993, -1207130.0, -208.0] ,
+ 'a_0': 4.4e-05 ,
+ 'K_0': 1.8e+11 ,
+ 'Kprime_0': 4.05 ,
+ 'Kdprime_0': -2.25e-11 ,
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses)}
+
+class ReO3 (Mineral):
+ def __init__(self):
+ formula='Ni1.0O3.0'
+ formula = dictionarize_formula(formula)
+ self.params = {
+ 'name': 'ReO3',
+ 'formula': formula,
+ 'equation_of_state': 'mtait',
+ 'H_0': -589107.0 ,
+ 'S_0': 69.26 ,
+ 'V_0': 3.3844e-05 ,
+ 'Cp': [152.1, -0.00322, -191287.0, -1288.0] ,
+ 'a_0': 4.4e-05 ,
+ 'K_0': 1.8e+11 ,
+ 'Kprime_0': 4.05 ,
+ 'Kdprime_0': -2.25e-11 ,
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses)}
+
+class Re2O7 (Mineral):
+ def __init__(self):
+ formula='Ni2.0O7.0'
+ formula = dictionarize_formula(formula)
+ self.params = {
+ 'name': 'Re2O7',
+ 'formula': formula,
+ 'equation_of_state': 'mtait',
+ 'H_0': -1263150.0 ,
+ 'S_0': 207.28 ,
+ 'V_0': 7.9372e-05 ,
+ 'Cp': [303.0, 0.0, 284633.0, -2430.0] ,
+ 'a_0': 4.4e-05 ,
+ 'K_0': 1.8e+11 ,
+ 'Kprime_0': 4.05 ,
+ 'Kdprime_0': -2.25e-11 ,
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses)}
+
+class Pt (Mineral):
+ def __init__(self):
+ formula='Ni1.0'
+ formula = dictionarize_formula(formula)
+ self.params = {
+ 'name': 'Pt',
+ 'formula': formula,
+ 'equation_of_state': 'mtait',
+ 'H_0': 0.0 ,
+ 'S_0': 41.53 ,
+ 'V_0': 9.107e-06 ,
+ 'Cp': [23519.2, 6.28644, 0.0, 0.0] ,
+ 'a_0': 2.64e-05 ,
+ 'K_0': 2.77715e+11 ,
+ 'Kprime_0': 4.82 ,
+ 'Kdprime_0': -1.38e-11 ,
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses)}
+
+class PtO2 (Mineral):
+ def __init__(self):
+ formula='Ni1.0O2.0'
+ formula = dictionarize_formula(formula)
+ self.params = {
+ 'name': 'PtO2',
+ 'formula': formula,
+ 'equation_of_state': 'mtait',
+ 'H_0': 171500.0 ,
+ 'S_0': 0.0 ,
+ 'V_0': 1.9244e-05 ,
+ 'Cp': [0.0, 0.0, 0.0, 0.0] ,
+ 'a_0': 1.44e-05 ,
+ 'K_0': 2.46e+11 ,
+ 'Kprime_0': 4.0 ,
+ 'Kdprime_0': -1.63e-11 ,
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses)}
+
+
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