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ellingham.py
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# ################
# ellingham.py
# ################
#
# by [email protected]
# 2017-12-01
# Version 0.1
#
# A Python 3.5 script which generates Ellingham diagrams for some oxides,
# carbides, nitrides and fluorides, chlorides. Produces a .pdf which can be
# printed, and which can also be found in the github repository
# (https://github.com/ltegg/ellingham).
#
# As the change in Gibbs free energy is approximately linear with temperature,
# data is stored as a set of line segments, coded as pairs of co-ordinates.
# Line segments are stored separately for when the metal or the compound are in
# different phases.
#
# As the code is used only to generate a graph, no efforts have been made to
# improve performance.
#
# Thermodynamic data for the oxides, nitrides, fluorides and chlorides comes
# from:
# [1] Reed, T.B., 1971, Free Energy of Formation of Binary Compounds: An Atlas
# of Charts for High-Temperature Chemical Calculations. MIT Press,
# Cambridge, Mass.
# Thermodynamic data for the carbides comes from
# [2] Coltters, R.G., 1985, Thermodyanmics of binary metallic carbides: A
# review. Materials Science and Engineering 76, 1-50.
# %% Import libraries
# Numpy for number handling
import numpy as np
# Patches to draw a rectangle
import matplotlib.patches as patches
# Pyplot to make plots
import matplotlib.pyplot as pl
# Use Arial as the font, and use regular text instead of math text for equations.
pl.rcParams.update({'mathtext.default': 'regular',
'font.family':'Arial',})
# %% Metal Oxides
# Temperature values are in Kelvin
# DeltaG values is in kcal/moleO2
# Both are converted later in the script.
# Metal: solid, oxide: solid
oxss = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[ 0, 932, -266.6, -220.0, r'$\frac{4}{3} Al + O_2 = \frac{2}{3} Al_2O_3$', -11],
[ 0, 983, -265.0, -222.0, '$2Ba + O_2 = 2BaO $', 2],
[ 0, 723, -200.5, -171.5, r'$\frac{4}{3} B + O_2 = \frac{2}{3} B_2O_3$', -3],
[ 0,1123, -303.0, -249.0, '$2Ca + O_2 = 2CaO $', 0],
[ 0, 0, -55.6, -55.6, '$2C + O_2 = 2CO $', 0],
[ 0, 0, -94.5, -94.5, '$C + O_2 = CO_2 $', 0],
[ 0,1357, -80.0, -33.0, '$4Cu + O_2 = 2Cu_2O $', 0],
[ 0,1357, -74.5, -16.0, '$2Cu + O_2 = 2CuO $', 0],
[ 0, 0, -119.3, -119.3, '$4H + O_2 = 2H_2O$', 12],
[ 0,1642, -124.1, -75.0, '$2Fe + O_2 = 2FeO$', -7],
[ 0,1809, -129.2, -55.5, r'$\frac{4}{3} Fe + O_2 = \frac{2}{3} Fe_2O_3$', -5],
[ 0, 453, -286.0, -258.0, '$4Li + O_2 = 2Li_2O $', -10],
[ 0,1068, -120.0, -77.0, r'$ \frac{2}{3}Mo + O_2 = \frac{2}{3}MoO_3 $', -3],
[ 0, 923, -286.0, -240.0, '$2Mg + O_2 = 2MgO $', 10],
[ 0, 734, -32.0, 0.0, r'$\frac{3}{2} Pt + O_2 = \frac{1}{2}Pt_3O_4 $', 0],
[ 0, 336, -172.0, -151.0, '$4K + O_2 = 2K_2O $', 0],
[ 0,1685, -216.5, -145.8, '$Si + O_2 = SiO_2 $', 0],
[ 0, 480, -14.0, 0.0, '$4Ag + O_2 = 2Ag_2O $', 0],
[ 0, 371, -197.0, -176.0, '$4Na + O_2 = 2Na_2O $', 3],
[ 0,1940, -225.5, -142.5, '$Ti + O_2 = TiO_2 $', 0],
[ 0,1743, -133.0, -67.0, r'$ \frac{2}{3}W + O_2 = \frac{2}{3}WO_3 $', -10],
[ 0, 693, -166.0, -134.0, '$2Zn + O_2 = 2ZnO $', 0],
[ 0,2125, -262.0, -166.0, '$Zr + O_2 = ZrO_2 $', 8],
])
# Metal: liquid, oxide: solid
oxls = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[ 932,2345, -220.0, -147.6, r'$\frac{4}{3} Al + O = \frac{2}{3} Al_2O_3$', 0],
[ 983,1895, -222.0, -183.0, '$2Ba + O_2 = 2BaO $', 0],
[1123,1756, -249.0, -217.0, '$2Ca + O_2 = 2CaO $', 0],
[1357,1509, -33.0, -28.0, '$4Cu + O_2 = 2Cu_2O $', 0],
[1357,1609, -16.0, -9.5, '$2Cu + O_2 = 2CuO $', 0],
[ 453,1597, -258.0, -173.0, '$4Li + O_2 = 2Li_2O $', 0],
[ 336, 980, -151.0, -107.0, '$4K + O_2 = 2K_2O $', 0],
[1685,1696, -145.8, -145.4, '$Si + O_2 = SiO_2 $', 0],
[ 371,1156, -176.0, -122.0, '$4Na + O_2 = 2Na_2O $', 0],
[1940,2128, -142.5, -134.5, '$Ti + O_2 = TiO_2 $', 0],
[ 693,1180, -134.0, -109.0, '$2Zn + O_2 = 2ZnO $', 0],
[2125,2980, -166.0, -130.0, '$Zr + O_2 = ZrO_2 $', 0],
])
# Meta:l gas, oxide: solid
oxgs = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[1895,2191, -183.0, -159.0, '$2Ba + O_2 = 2BaO $', 0],
[1756,2887, -217.0, -117.0, '$2Ca + O_2 = 2CaO $', 0],
[1597,2000, -173.0, -128.0, '$4Li + O_2 = 2Li_2O $', 0],
[ 923,1376, -240.0, -214.0, '$2Mg + O_2 = 2MgO $', 0],
[1156,1193, -122.0, -119.0, '$4Na + O_2 = 2Na_2O $', 0],
[1180,2240, -109.0, -9.0, '$2Zn + O_2 = 2ZnO $', 0],
])
# Metal: solid, oxide: liquid
oxsl = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[ 723,2313, -171.5, -112.0, r'$\frac{4}{3} B + O = \frac{2}{3} B_2O_3$', 0],
[1642,1809, -75.0, -71.9, '$2Fe + O_2 = 2FeO$', 0],
[1068,1530, -77.0, -64.0, '$ something Mo $', 0],
[1743,2100, -67.0, -57.0, r'$ \frac{2}{3}W + O_2 = \frac{2}{3}WO_3 $', 0],
])
# Metal: liquid, oxide: liquid
oxll = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[2345,2736, -147.6, -128.5, r'$\frac{4}{3} Al + O = \frac{2}{3} Al_2O_3$', 0],
[1809,2000, -71.9, -67.9, '$2Fe + O_2 = 2FeO$', 0],
[1376,3125, -214.0, 52.0, '$2Mg + O_2 = 2MgO $', 0],
[1509,2500, -28.0, -9.5, '$4Cu + O_2 = 2Cu_2O $', 0],
[1609,1870, -9.5, 0, '$2Cu + O_2 = 2CuO $', 0],
[ 980,1031, -107.0, -104.0, '$4K + O_2 = 2K_2O $', 0],
[1696,2500, -145.4, -107.8, '$Si + O_2 = SiO_2 $', 0],
[2128,2500, -134.5, -121.5, '$Ti + O_2 = TiO_2 $', 0],
])
# Metal: gas, oxide: liquid
oxgl = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[2191,2500, -159.0, -131.0, '$2Ba + O_2 = 2BaO $', 0],
[1031,1325, -104.0, -71.0, '$4K + O_2 = 2K_2O $', 0],
[1193,1600, -119.0, -62.0, '$4Na + O_2 = 2Na_2O $', 0],
[2240,2340, -9.0, 0.0, '$2Zn + O_2 = 2ZnO $', 0],
])
# Metal: solid, oxide: gas
oxsg = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[ 0,3400, -55.6, -191.9, '$2C + O_2 = 2CO $', 0],
[ 0,3400, -94.5, -94.5, '$C + O_2 = CO_2 $', 0],
[1530,2500, -64.0, -52.0, '$ something Mo $', 0],
[2100,2500, -57.0, -52.0, r'$ \frac{2}{3}W + O_2 = \frac{2}{3}WO_3 $', 0],
])
# Metal: liquid, oxide: gas
oxlg = np.array([[0, 0, 0, 0, ' ', 0]]) # no data for compounds in this form
# Metal: gas, oxide: gas
oxgg = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[ 0,3400, -119.3, -26.6, '$4H + O_2 = 2H_2O$', 0],
[1325,2160, -71.0, 0.0, '$4K + O_2 = 2K_2O $', 0],
[1600,2250, -62.0, 0.0, '$4Na + O_2 = 2Na_2O $', 0],
])
# %% Metal Carbides
# Temperature values are in degrees Celcius
# DeltaG values is in kJ/moleC
# Metal: solid, carbide: solid
cass = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[ 0, 1414, -57, -49, '$ Si + C = SiC $', -9],
[ 0, 1750, -160, -150.5, '$ Ti + C = TiC $', -5],
[ 0, 723, 23, -1, '$3Fe + C = Fe_3C $', 0],
[ 0, 1290, -31, -34, '$2W + C = W_2C$', 0],
[ 0, 800, -39.5, -45, '$W + C = WC$', -9],
[ 0, 1000, -70, -59, '$2Mo + C = Mo_2C$', -12],
[ 0, 720, -183, -175, '$Zr + C = ZrC$', 0],
])
# Metal: liquid, carbide: solid
cals = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[1414,2000, -49, -30, '$ Si + C = SiC $', 0],
])
# Metal: gas, carbide: solid
cags = np.array([[0, 0, 0, 0, ' ', 0]]) # no data for compounds in this form
# Metal: solid, carbide: liquid
casl = np.array([[0, 0, 0, 0, ' ', 0]]) # no data for compounds in this form
# Metal: liquid, carbide: liquid
call = np.array([[0, 0, 0, 0, ' ', 0]]) # no data for compounds in this form
# Metal: gas, carbide: liquid
cagl = np.array([[0, 0, 0, 0, ' ', 0]]) # no data for compounds in this form
# Metal: solid, carbide: gas
casg = np.array([[0, 0, 0, 0, ' ', 0]]) # no data for compounds in this form
# Metal: liquid, carbide: gas
calg = np.array([[0, 0, 0, 0, ' ', 0]]) # no data for compounds in this form
# Metal: gas, carbide: gas
cagg = np.array([[0, 0, 0, 0, ' ', 0]]) # no data for compounds in this form
# %% Metal Nitrides
# Temperature values are in Kelvin
# DeltaG values is in kcal/moleO2
# Both are converted later in the script.
# Metal: solid, nitride: solid
niss = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[ 0, 932, -144.3, -101.0, '$2Al + N_2 = 2AlN $', 0],
[ 0,1809, -5.8, 38.5, '$8Fe + N_2 = 2Fe_4N $', 10],
[ 0, 923, -109.6, -65.8, '$3Mg + N_2 = Mg_3N_2 $', 8],
[ 0,1150, -31.9, 0.0, '$4Mo + N_2 = Mo_2N $', 10],
[ 0,0, -24.1, -24.1, '$6H + N_2 = 2NH_3$', 0],
[ 0,1680, -90.0, -22.5, r'$\frac{3}{2}Si + N_2 = \frac{1}{2}Si_3N_4 $', 0],
[ 0,1940, -160.5, -73.4, '$2Ti + N_2 = 2TiN $', 1],
[ 0,2128, -163.8, -67.2, '$2Zr + N_2 = 2ZrN $', -1],
])
# Metal: liquid, nitride: solid
nils = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[ 923,1376, -65.8, -41.3, '$3Mg + N_2 = Mg_3N_2', 0],
[1680,2130, -22.5, 0.0, r'$\frac{3}{2}Si + N_2 = \frac{1}{2}Si_3N_4 $', 0],
])
# Metal: gas, nitride: solid
nigs = np.array([[0, 0, 0, 0, ' ', 0]]) # no data for compounds in this form
# Metal: solid, nitride: liquid
nisl = np.array([[0, 0, 0, 0, ' ', 0]]) # no data for compounds in this form
# Metal: liquid, nitride: liquid
nill = np.array([[0, 0, 0, 0, ' ', 0]]) # no data for compounds in this form
# Metal: gas, nitride: liquid
nigl = np.array([[0, 0, 0, 0, ' ', 0]]) # no data for compounds in this form
# Metal: solid, nitride: gas
nisg = np.array([[0, 0, 0, 0, ' ', 0]]) # no data for compounds in this form
# Metal: liquid, nitride: gas
nilg = np.array([[0, 0, 0, 0, ' ', 0]]) # no data for compounds in this form
# Metal: gas, nitride: gas
nigg = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[ 0,2000, -24.1, 85.2, '$6H + N_2 = 2NH_3$', 0],
])
# %% Metal Fluorides
# Temperature values are in Kelvin
# DeltaG values is in kcal/moleO2
# Both are converted later in the script.
# Metal: solid, fluoride: solid
flss = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[ 0, 932, -215.3, -181.0, r'$\frac{2}{3}Al + F_2 = \frac{2}{3}AlF_3 $', 0],
[ 0,1123, -288.0, -245.0, '$ Ca + F_2 = CaF_2 $', 5],
[ 0, 0, -129.8, -129.8, '$2H + F_2 = 2HF $', 0],
[ 0, 0, -81.2, -81.2, r'$\frac{1}{2}C + F_2 = \frac{1}{2}CF_4 $', 0],
[ 0, 453, -290.0, -271.0, '$2Li + F_2 = 2LiF $', -7],
[ 0, 336, -270.0, -253.0, '$2K + F_2 = 2KF $', +0.3],
[ 0, 371, -274.0, -255.0, '$2Na + F_2 = 2NaF $', -0.3],
])
# Metal: liquid, fluoride: solid
flls = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[ 932,1545, -181.0, -156.0, r'$\frac{2}{3}Al + F_2 = \frac{2}{3}AlF_3 $', 0],
[1123,1691, -245.0, -224.0, '$ Ca + F_2 = CaF_2 $', 0],
[ 453,1120, -271.0, -240.0, '$2Li + F_2 = 2LiF $', 0],
[ 336,1031, -253.0, -214.0, '$2K + F_2 = 2KF $', 0],
[ 371,1187, -255.0, -214.0, '$2Na + F_2 = 2NaF', 0],
])
# Metal: gas, fluoride: solid
flgs = np.array([[0, 0, 0, 0, ' ', 0]]) # no data for compounds in this form
# Metal: solid, fluoride: liquid
flsl = np.array([[0, 0, 0, 0, ' ', 0]]) # no data for compounds in this form
# Metal: liquid, fluoride: liquid
flll = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[1545,2500, -156.0, -157.0, r'$\frac{2}{3}Al + F_2 = \frac{2}{3}AlF_3 $', 0],
[1691,1955, -224.0, -222.0, '$ Ca + F_2 = CaF_2 $', 0],
[1120,1597, -240.0, -216.0, '$2Li + F_2 = 2LiF $', 0],
[1031,1130, -214.0, -209.0, '$2K + F_2 = 2KF $', 0],
[1187,1268, -214.0, -209.0, '$2Na + F_2 = 2NaF', 0],
])
# Metal: gas, fluoride: liquid
flgl = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[1955,2500, -222.0, -186.0, '$ Ca + F_2 = CaF_2 $', 0],
[1597,1954, -216.0, -194.0, '$2Li + F_2 = 2LiF $', 0],
[1130,1775, -209.0, -166.0, '$2K + F_2 = 2KF $', 0],
[1268,1977, -209.0, -156.0, '$2Na + F_2 = 2NaF', 0],
])
# Metal: solid, fluoride: gas
flsg = np.array([[0, 0, 0, 0, ' ', 0]]) # no data for compounds in this form
# Metal: liquid, fluoride: gas
fllg = np.array([[0, 0, 0, 0, ' ', 0]]) # no data for compounds in this form
# Metal: gas, fluoride: gas
flgg = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[ 0,2500, -81.2, -36.0, r'$\frac{1}{2}C + F_2 = \frac{1}{2}CF_4 $', 0],
[ 0, 0, -129.8, -129.8, '$2H + F_2 = 2HF $', 0],
[1954,2500, -194.0, -179.0, '$2Li + F_2 = 2LiF $', 0],
[1775,2500, -166.0, -150.0, '$2K + F_2 = 2KF $', 0],
[1977,2500, -156.0, -150.0, '$2Na + F_2 = 2NaF', 0],
[ 0,1287, -129.8, -134.1, '$2H + F_2 = 2HF $', 0],
])
# %% Metal Chlorides
# Temperature values are in Kelvin
# DeltaG values is in kcal/moleO2
# Both are converted later in the script.
# Metal: solid, chloride: solid
clss = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[ 0, 465, -110.9, -92.9, r'$\frac{2}{3}Al + Cl_2 = \frac{2}{3}AlCl_3 $', -5],
[ 0,1055, -188.0, -154.0, '$ Ca + Cl_2 = CaCl_2 $', 0],
[ 0, 0, -12.3, -12.3, r'$ \frac{1}{2}C + Cl_2 = \frac{1}{2}CCl_4 $ ', 0],
[ 0, 0, -45.0, -45.0, '$2H + Cl_2 = 2HCl $', -10],
[ 0, 459, -193.6, -177.6, '$2Li + Cl_2 = 2LiCl $', 0],
[ 0, 336, -209.4, -193.2, '$2K + Cl_2 = 2KCl $', 0],
[ 0, 371, -196.8, -180.0, '$2Na + Cl_2 = 2NaCl $', -5],
[ 0, 0, -36.1, -36.1, r'$\frac{1}{3} W + Cl_2 = \frac{1}{3} WCl_6 $', 8],
])
# Metal: liquid, chloride: solid
clls = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[ 459, 887, -177.6, -161.0, '$2Li + Cl_2 = 2LiCl $', 0],
[ 336,1031, -193.2, -161.0, '$2K + Cl_2 = 2KCl $', 0],
[ 371,1073, -180.0, -149.4, '$2Na + Cl_2 = 2NaCl $', 0],
])
# Metal: gas, chloride: solid
clgs = np.array([[0, 0, 0, 0, ' ', 0]]) # no data for compounds in this form
# Metal: solid, chloride: liquid
clsl = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[ 465, 500, -92.9, -91.7, r'$\frac{2}{3}Al + Cl_2 = \frac{2}{3}AlCl_3 $', 0],
[1055,1123, -154.0, -152.0, '$ Ca + Cl_2 = CaCl_2 $', 0],
[ 0, 548, -36.1, -15.0, r'$\frac{1}{3} W + Cl_2 = \frac{1}{3} WCl_6 $', 0],
])
# Metal: liquid, chloride: liquid
clll = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[1123,1755, -152.0, -136.0, '$ Ca + Cl_2 = CaCl_2 $', 0],
[ 887,1597, -161.0, -141.2, '$2Li + Cl_2 = 2LiCl $', 0],
[1031,1043, -161.0, -160.0, '$2K + Cl_2 = 2KCl $', 0],
[1073,1156, -149.4, -145.6, '$2Na + Cl_2 = 2NaCl $', 0],
])
# Metal: gas, chloride: liquid
clgl = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[1755,1900, -136.0, -128.0, '$ Ca + Cl_2 = CaCl_2 $', 0],
[1597,1655, -141.2, -138.4, '$2Li + Cl_2 = 2LiCl $', 0],
[1043,1680, -160.0, -122.4, '$2K + Cl_2 = 2KCl $', 0],
[1156,1738, -145.6, -110.0, '$2Na + Cl_2 = 2NaCl $', 0],
])
# Metal: solid, chloride: gas
clsg = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[ 500, 932, -91.7, -84.6, r'$\frac{2}{3}Al + Cl_2 = \frac{2}{3}AlCl_3 $', 0],
[ 548,1500, -15.0, -0.8, r'$\frac{1}{3} W + Cl_2 = \frac{1}{3} WCl_6 $', 0],
])
# Metal: liquid, chloride: gas
cllg = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[ 932,2273, -84.6, -70.2, r'$\frac{2}{3}Al + Cl_2 = \frac{2}{3}AlCl_3 $', 0],
])
# Metal: gas, chloride: gas
clgg = np.array([ #T0, T1, G0, G1, chemical equation, label offset in vertical direction
[2273,2500, -70.2, -71.6, r'$\frac{2}{3}Al + Cl_2 = \frac{2}{3}AlCl_3 $', 0],
[1900,2500, -128.0, -114.0, '$ Ca + Cl_2 = CaCl_2 $', 0],
[ 0,2500, -12.3, 27.4, r'$ \frac{1}{2}C + Cl_2 = \frac{1}{2}CCl_4 $', 0],
[ 0,2500, -45.0, -53.3, '$2H + Cl_2 = 2HCl $', 0],
[1655,2500, -138.4, -118.4, '$2Li + Cl_2 = 2LiCl $', 0],
[1680,2500, -122.4, -110.4, '$2K + Cl_2 = 2KCl $', 0],
[1738,2500, -110.0, -96.8, '$2Na + Cl_2 = 2NaCl $', 0],
])
# %% Convert temperatures to Celcius
# Convert temperatures for the oxide data
oxss[:,0:2] = oxss[:,0:2].astype(float) - 273.15
oxls[:,0:2] = oxls[:,0:2].astype(float) - 273.15
oxgs[:,0:2] = oxgs[:,0:2].astype(float) - 273.15
oxsl[:,0:2] = oxsl[:,0:2].astype(float) - 273.15
oxll[:,0:2] = oxll[:,0:2].astype(float) - 273.15
oxgl[:,0:2] = oxgl[:,0:2].astype(float) - 273.15
oxsg[:,0:2] = oxsg[:,0:2].astype(float) - 273.15
oxlg[:,0:2] = oxlg[:,0:2].astype(float) - 273.15
oxgg[:,0:2] = oxgg[:,0:2].astype(float) - 273.15
# Convert temperatures for the nitride data
niss[:,0:2] = niss[:,0:2].astype(float) - 273.15
nils[:,0:2] = nils[:,0:2].astype(float) - 273.15
nigs[:,0:2] = nigs[:,0:2].astype(float) - 273.15
nisl[:,0:2] = nisl[:,0:2].astype(float) - 273.15
nill[:,0:2] = nill[:,0:2].astype(float) - 273.15
nigl[:,0:2] = nigl[:,0:2].astype(float) - 273.15
nisg[:,0:2] = nisg[:,0:2].astype(float) - 273.15
nilg[:,0:2] = nilg[:,0:2].astype(float) - 273.15
nigg[:,0:2] = nigg[:,0:2].astype(float) - 273.15
# Convert temperatures for the fluoride data
flss[:,0:2] = flss[:,0:2].astype(float) - 273.15
flls[:,0:2] = flls[:,0:2].astype(float) - 273.15
flgs[:,0:2] = flgs[:,0:2].astype(float) - 273.15
flsl[:,0:2] = flsl[:,0:2].astype(float) - 273.15
flll[:,0:2] = flll[:,0:2].astype(float) - 273.15
flgl[:,0:2] = flgl[:,0:2].astype(float) - 273.15
flsg[:,0:2] = flsg[:,0:2].astype(float) - 273.15
fllg[:,0:2] = fllg[:,0:2].astype(float) - 273.15
flgg[:,0:2] = flgg[:,0:2].astype(float) - 273.15
# Convert temperatures for the chloride data
clss[:,0:2] = clss[:,0:2].astype(float) - 273.15
clls[:,0:2] = clls[:,0:2].astype(float) - 273.15
clgs[:,0:2] = clgs[:,0:2].astype(float) - 273.15
clsl[:,0:2] = clsl[:,0:2].astype(float) - 273.15
clll[:,0:2] = clll[:,0:2].astype(float) - 273.15
clgl[:,0:2] = clgl[:,0:2].astype(float) - 273.15
clsg[:,0:2] = clsg[:,0:2].astype(float) - 273.15
cllg[:,0:2] = cllg[:,0:2].astype(float) - 273.15
clgg[:,0:2] = clgg[:,0:2].astype(float) - 273.15
# %% Convert free energy change to kJ
# Convert free energy for oxide data
oxss[:,2:4] = oxss[:,2:4].astype(float) * 4.184
oxls[:,2:4] = oxls[:,2:4].astype(float) * 4.184
oxgs[:,2:4] = oxgs[:,2:4].astype(float) * 4.184
oxsl[:,2:4] = oxsl[:,2:4].astype(float) * 4.184
oxll[:,2:4] = oxll[:,2:4].astype(float) * 4.184
oxgl[:,2:4] = oxgl[:,2:4].astype(float) * 4.184
oxsg[:,2:4] = oxsg[:,2:4].astype(float) * 4.184
oxlg[:,2:4] = oxlg[:,2:4].astype(float) * 4.184
oxgg[:,2:4] = oxgg[:,2:4].astype(float) * 4.184
# Convert free energy for nitride data
niss[:,2:4] = niss[:,2:4].astype(float) * 4.184
nils[:,2:4] = nils[:,2:4].astype(float) * 4.184
nigs[:,2:4] = nigs[:,2:4].astype(float) * 4.184
nisl[:,2:4] = nisl[:,2:4].astype(float) * 4.184
nill[:,2:4] = nill[:,2:4].astype(float) * 4.184
nigl[:,2:4] = nigl[:,2:4].astype(float) * 4.184
nisg[:,2:4] = nisg[:,2:4].astype(float) * 4.184
nilg[:,2:4] = nilg[:,2:4].astype(float) * 4.184
nigg[:,2:4] = nigg[:,2:4].astype(float) * 4.184
# Convert free energy for fluoride data
flss[:,2:4] = flss[:,2:4].astype(float) * 4.184
flls[:,2:4] = flls[:,2:4].astype(float) * 4.184
flgs[:,2:4] = flgs[:,2:4].astype(float) * 4.184
flsl[:,2:4] = flsl[:,2:4].astype(float) * 4.184
flll[:,2:4] = flll[:,2:4].astype(float) * 4.184
flgl[:,2:4] = flgl[:,2:4].astype(float) * 4.184
flsg[:,2:4] = flsg[:,2:4].astype(float) * 4.184
fllg[:,2:4] = fllg[:,2:4].astype(float) * 4.184
flgg[:,2:4] = flgg[:,2:4].astype(float) * 4.184
# Convert free energy for chloride data
clss[:,2:4] = clss[:,2:4].astype(float) * 4.184
clls[:,2:4] = clls[:,2:4].astype(float) * 4.184
clgs[:,2:4] = clgs[:,2:4].astype(float) * 4.184
clsl[:,2:4] = clsl[:,2:4].astype(float) * 4.184
clll[:,2:4] = clll[:,2:4].astype(float) * 4.184
clgl[:,2:4] = clgl[:,2:4].astype(float) * 4.184
clsg[:,2:4] = clsg[:,2:4].astype(float) * 4.184
cllg[:,2:4] = cllg[:,2:4].astype(float) * 4.184
clgg[:,2:4] = clgg[:,2:4].astype(float) * 4.184
# %% Make the oxide diagram
# Create the figure, use approximate A3 landscape sizes
fig, (a1, a2) = pl.subplots(1,2,figsize=(15.5, 10.5))
# Use dummy data to include a legend
a1.plot(-1000, 1000, color='r', ls='-', alpha=1, label='Metal solid, oxide solid')
a1.plot(-1000, 1000, color='r', ls='--', alpha=1, label='Metal liquid, oxide solid')
a1.plot(-1000, 1000, color='r', ls=':', alpha=1, label='Metal gas, oxide solid')
a1.plot(-1000, 1000, color='r', ls='-', alpha=0.6, label='Metal solid, oxide liquid')
a1.plot(-1000, 1000, color='r', ls='--', alpha=0.6, label='Metal liquid, oxide liquid')
a1.plot(-1000, 1000, color='r', ls=':', alpha=0.6, label='Metal gas, oxide liquid')
a1.plot(-1000, 1000, color='r', ls='-', alpha=0.3, label='Metal solid, oxide gas')
a1.plot(-1000, 1000, color='r', ls='--', alpha=0.3, label='Metal liquid, oxide gas')
a1.plot(-1000, 1000, color='r', ls=':', alpha=0.3, label='Metal gas, oxide gas')
# Add in the line segments from the oxide data
for row in oxss:
a1.plot(row[0:2],row[2:4], color='r', ls='-', alpha=1)
for row in oxls:
a1.plot(row[0:2],row[2:4], color='r', ls='--', alpha=1,)
for row in oxgs:
a1.plot(row[0:2],row[2:4], color='r', ls=':', alpha=1,)
for row in oxsl:
a1.plot(row[0:2],row[2:4], color='r', ls='-', alpha=0.6)
for row in oxll:
a1.plot(row[0:2],row[2:4], color='r', ls='--', alpha=0.6,)
for row in oxgl:
a1.plot(row[0:2],row[2:4], color='r', ls=':', alpha=0.6,)
for row in oxsg:
a1.plot(row[0:2],row[2:4], color='r', ls='-', alpha=0.3,)
for row in oxgg:
a1.plot(row[0:2],row[2:4], color='r', ls=':', alpha=0.3,)
# Add text labels for each reaction
for row in oxss:
a1.text(float(row[0]) - 25,float(row[2]) + float(row[5]),
row[4],
horizontalalignment='right',
verticalalignment='center',
fontsize=8)
# Set ticks and axis limits
xticks = [0, 200, 400, 600, 800, 1000, 1200, 1400, 1600, 1800, 2000]
yticks = np.arange(-1300, 100, 100)
a1.set_xlim([-800,2000])
a1.set_xticks(xticks)
a1.set_ylim([-1300, 50])
a1.set_yticks(yticks)
# Manually add vertical grid lines only
for line in xticks:
a1.axvline(line,color='0.5',alpha=0.5,zorder=-9)
# Add T = 0 and G = 0 lines
a1.axvline(0,color='k')
a1.axhline(0,color='k')
# Title and axis titles
a1.set_title('Oxides',fontweight='bold')
a1.set_xlabel('Temperature (°C)',fontweight='bold')
a1.set_ylabel('Standard free energies of formation of oxides ($\Delta G^0$) (kJ/$mol_{O_2}$)',fontweight='bold')
# A long hack to draw out a legend
# Add a rectangle
rectpos = [850,1920, -1280, -1050]
a1.add_patch(patches.Rectangle(
(rectpos[0], rectpos[2]),
rectpos[1]-rectpos[0],
rectpos[3]-rectpos[2],
facecolor='#ffffff',
fill=True,
)
)
# Add a series of text labels
a1.text((rectpos[1]-rectpos[0])/2 + rectpos[0] + 155,
rectpos[3]-30,
'Metal',
horizontalalignment='center',
fontsize=9,
fontweight='bold',
)
a1.text((rectpos[1]-rectpos[0])/4 + rectpos[0] + 170,
rectpos[3]-65,
'Solid',
horizontalalignment='center',
fontsize=9,
)
a1.text((rectpos[1]-rectpos[0])/2 + rectpos[0] + 155,
rectpos[3]-65,
'Liquid',
horizontalalignment='center',
fontsize=9,
)
a1.text(3*(rectpos[1]-rectpos[0])/4 + rectpos[0] + 140,
rectpos[3]-65,
'Gas',
horizontalalignment='center',
fontsize=9,
)
a1.text(rectpos[0]+ 70,
rectpos[3]-110,
'Compound',
horizontalalignment='center',
fontsize=9,
rotation=90,
fontweight='bold',
)
a1.text(rectpos[0]+ 290,
rectpos[3]-110,
'Solid',
horizontalalignment='right',
fontsize=9,
)
a1.text(rectpos[0]+ 290,
rectpos[3]-155,
'Liquid',
horizontalalignment='right',
fontsize=9,
)
a1.text(rectpos[0]+ 290,
rectpos[3]-200,
'Gas',
horizontalalignment='right',
fontsize=9,
)
# Add short lines to indicate the line style
a1.plot([1210, 1350], [-1150, -1150], color='r', ls='-', alpha=1, label='Metal solid, oxide solid')
a1.plot([1470, 1610], [-1150, -1150], color='r', ls='--', alpha=1, label='Metal liquid, oxide solid')
a1.plot([1730, 1870], [-1150, -1150], color='r', ls=':', alpha=1, label='Metal gas, oxide solid')
a1.plot([1210, 1350], [-1198, -1198], color='r', ls='-', alpha=0.6, label='Metal solid, oxide liquid')
a1.plot([1470, 1610], [-1198, -1198], color='r', ls='--', alpha=0.6, label='Metal liquid, oxide liquid')
a1.plot([1730, 1870], [-1198, -1198], color='r', ls=':', alpha=0.6, label='Metal gas, oxide liquid')
a1.plot([1210, 1350], [-1245, -1245], color='r', ls='-', alpha=0.3, label='Metal solid, oxide gas')
a1.plot([1470, 1610], [-1245, -1245], color='r', ls='--', alpha=0.3, label='Metal liquid, oxide gas')
a1.plot([1730, 1870], [-1245, -1245], color='r', ls=':', alpha=0.3, label='Metal gas, oxide gas')
# %% Make the carbide, nitride, fluoride and chloride diagram
# Add in the line segments from the carbide data
for row in cass:
a2.plot(row[0:2],row[2:4], color='0.4', ls='-', alpha=1)
for row in cals:
a2.plot(row[0:2],row[2:4], color='0.4', ls='--', alpha=1,)
for row in cags:
a2.plot(row[0:2],row[2:4], color='0.4', ls=':', alpha=1,)
for row in casl:
a2.plot(row[0:2],row[2:4], color='0.4', ls='-', alpha=0.6)
for row in call:
a2.plot(row[0:2],row[2:4], color='0.4', ls='--', alpha=0.6,)
for row in cagl:
a2.plot(row[0:2],row[2:4], color='0.4', ls=':', alpha=0.6,)
for row in casg:
a2.plot(row[0:2],row[2:4], color='0.4', ls='-', alpha=0.3,)
for row in casg:
a2.plot(row[0:2],row[2:4], color='0.4', ls='--', alpha=0.3,)
for row in cagg:
a2.plot(row[0:2],row[2:4], color='0.4', ls=':', alpha=0.3,)
# Add text labels for each reaction
for row in cass:
a2.text(float(row[0]) - 25,float(row[2]) + float(row[5]),
row[4],
horizontalalignment='right',
verticalalignment='center',
fontsize=8)
# Add in the line segments from the nitride data
for row in niss:
a2.plot(row[0:2],row[2:4], color='b', ls='-', alpha=1)
for row in nils:
a2.plot(row[0:2],row[2:4], color='b', ls='--', alpha=1,)
for row in nigs:
a2.plot(row[0:2],row[2:4], color='b', ls=':', alpha=1,)
for row in nisl:
a2.plot(row[0:2],row[2:4], color='b', ls='-', alpha=0.6)
for row in nill:
a2.plot(row[0:2],row[2:4], color='b', ls='--', alpha=0.6,)
for row in nigl:
a2.plot(row[0:2],row[2:4], color='b', ls=':', alpha=0.6,)
for row in nisg:
a2.plot(row[0:2],row[2:4], color='b', ls='-', alpha=0.3,)
for row in nisg:
a2.plot(row[0:2],row[2:4], color='b', ls='--', alpha=0.3,)
for row in nigg:
a2.plot(row[0:2],row[2:4], color='b', ls=':', alpha=0.3,)
# Add text labels for each reaction
for row in niss:
a2.text(float(row[0]) - 25,float(row[2]) + float(row[5]),
row[4],
horizontalalignment='right',
verticalalignment='center',
fontsize=8)
# Add in the line segments from the fluoride data
for row in flss:
a2.plot(row[0:2],row[2:4], color=[0, 1, 0], ls='-', alpha=1)
for row in flls:
a2.plot(row[0:2],row[2:4], color=[0, 1, 0], ls='--', alpha=1,)
for row in flgs:
a2.plot(row[0:2],row[2:4], color=[0, 1, 0], ls=':', alpha=1,)
for row in flsl:
a2.plot(row[0:2],row[2:4], color=[0, 1, 0], ls='-', alpha=0.6)
for row in flll:
a2.plot(row[0:2],row[2:4], color=[0, 1, 0], ls='--', alpha=0.6,)
for row in flgl:
a2.plot(row[0:2],row[2:4], color=[0, 1, 0], ls=':', alpha=0.6,)
for row in flsg:
a2.plot(row[0:2],row[2:4], color=[0, 1, 0], ls='-', alpha=0.3,)
for row in flsg:
a2.plot(row[0:2],row[2:4], color=[0, 1, 0], ls='--', alpha=0.3,)
for row in flgg:
a2.plot(row[0:2],row[2:4], color=[0, 1, 0], ls=':', alpha=0.3,)
# Add text labels for each reaction
for row in flss:
a2.text(float(row[0]) - 25,float(row[2]) + float(row[5]),
row[4],
horizontalalignment='right',
verticalalignment='center',
fontsize=8)
# Add in the line segments from the chloride data
for row in clss:
a2.plot(row[0:2],row[2:4], color='g', ls='-', alpha=1)
for row in clls:
a2.plot(row[0:2],row[2:4], color='g', ls='--', alpha=1,)
for row in clgs:
a2.plot(row[0:2],row[2:4], color='g', ls=':', alpha=1,)
for row in clsl:
a2.plot(row[0:2],row[2:4], color='g', ls='-', alpha=0.6)
for row in clll:
a2.plot(row[0:2],row[2:4], color='g', ls='--', alpha=0.6,)
for row in clgl:
a2.plot(row[0:2],row[2:4], color='g', ls=':', alpha=0.6,)
for row in clsg:
a2.plot(row[0:2],row[2:4], color='g', ls='-', alpha=0.3,)
for row in cllg:
a2.plot(row[0:2],row[2:4], color='g', ls='--', alpha=0.3,)
for row in clgg:
a2.plot(row[0:2],row[2:4], color='g', ls=':', alpha=0.3,)
# Add text labels for each reaction
for row in clss:
a2.text(float(row[0]) - 25,float(row[2]) + float(row[5]),
row[4],
horizontalalignment='right',
verticalalignment='center',
fontsize=8)
# Set ticks and axis limits
a2.set_xlim([-800,2000])
a2.set_xticks(xticks)
a2.set_ylim([-1300, 50])
a2.set_yticks(yticks)
# Manually add vertical grid lines only
for line in xticks:
a2.axvline(line,color='0.5',alpha=0.5,zorder=-9)
# Add T = 0 and G = 0 lines
a2.axvline(0,color='k')
a2.axhline(0,color='k')
# Title and axis titles
a2.set_title('Carbides, nitrides, fluorides and chlorides',fontweight='bold')
a2.set_xlabel('Temperature (°C)',fontweight='bold')
a2.set_ylabel('Standard free energies of formation of compounds ($\Delta G^0$) (kJ/$mol_{C/N_2/F_2/Cl_2}$)',fontweight='bold')
# Another long hack to draw out a legend
# Add a rectangle
rectpos = [850,1920, -1280, -1050]
a2.add_patch(patches.Rectangle(
(rectpos[0], rectpos[2]),
rectpos[1]-rectpos[0],
rectpos[3]-rectpos[2],
facecolor='#ffffff',
fill=True,
#zorder=-3
)
)
# Add a series of text labels
a2.text(rectpos[0] + 30,
rectpos[3]-25,
'Sources',
fontsize=9,
fontweight='bold',
)
a2.text(rectpos[0] + 30,
rectpos[3]-30,
'$O_2$, $N_2$, $F_2$ and $Cl_2$ data from:',
fontsize=9,
verticalalignment='top',
)
a2.text(rectpos[0] + 30,
rectpos[3]-35,
'\nReed, T.B., 1971. Free energy of \nformation of binary compounds. \nMIT Press, Cambridge, Mass.',
fontsize=8,
verticalalignment='top',
fontstyle='italic',
)
a2.text(rectpos[0] + 30,
rectpos[3]-30,
'\n\n\n\nC data from:',
fontsize=9,
verticalalignment='top',
)
a2.text(rectpos[0] + 30,
rectpos[3]-44,
'\n\n\n\n\nColtters, R.G., 1985. Thermodynamics \nof binary metallic carbides: A review. \nMaterials Science and Engineering \n76, 1–50.',
fontsize=8,
verticalalignment='top',
fontstyle='italic',
)
# Save the figures as a .png and a .pdf.
pl.savefig('ellingham.png',dpi=400,bbox_inches='tight')
pl.savefig('ellingham.pdf',dpi=400,bbox_inches='tight')