update stishovite model files

burnman/classes/material.py

@@ -293,9 +293,10 @@ def evaluate(self, vars_list, pressures, temperatures, molar_fractions=None):
 
  assert pressures.shape == temperatures.shape
 
+ first_index = list(np.ndenumerate(temperatures))[0][0]
  if molar_fractions is not None:
  molar_fractions = np.array(molar_fractions)
- self.set_composition(molar_fractions[0])
+ self.set_composition(molar_fractions[first_index])
  assert temperatures.shape == molar_fractions.shape[:-1]
 
  # First, check the output types of all the requested variables:

contrib/anisotropic_stishovite/Readme.md

@@ -1,5 +1,5 @@
 ## Companion code to
-# A self-consistent Landau formalism to model instantaneous and time-dependent elastic softening and second order phase transitions in anisotropic phases, with application to stishovite
+# A model of elastic softening and second order phase transitions in anisotropic phases, with application to stishovite and post-stishovite
 ## R. Myhill
 
 The python scripts contained in this directory accompany the paper
@@ -34,3 +34,18 @@ based on the experimental data.
 stishovite_model_plots.py
 -------------------------
 This script creates all of the plots presented in the paper.
+
+stishovite_model_covariance_matrix.py
+-------------------------------------
+This script outputs the model uncertainties and correlation matrix
+from the covariance matrix.
+
+stishovite_model_Carpenter_2000.py
+----------------------------------
+Plots the Gibbs energy, volumes, Reuss bulk modulus and elastic moduli
+from the model of Carpenter et al. (2000)
+
+stishovite_model_Zhang_2021.py
+------------------------------
+Plots the Gibbs energy, volumes, Reuss bulk modulus and elastic moduli
+from the model of Zhang et al. (2021)

contrib/anisotropic_stishovite/data/Nishihara_et_al_2005_stv.dat

@@ -0,0 +1,47 @@
+# This paper was solely studying stv.
+# P T a a_err c c_err V V_err
+0 300 4.178 0.001 2.668 0.001 46.56 0.02
+4.76 300 4.152 0.001 2.658 0.001 45.82 0.02
+7.51 300 4.139 0.001 2.653 0.001 45.46 0.01
+10.7 300 4.124 0.001 2.647 0.001 45.03 0.02
+13.55 300 4.111 0.001 2.641 0.001 44.64 0.01
+14.63 300 4.106 0.001 2.64 0.001 44.51 0.02
+16.19 300 4.1 0.001 2.637 0.001 44.32 0.02
+17.87 300 4.093 0.001 2.634 0.001 44.11 0.02
+19.53 300 4.088 0.001 2.629 0.001 43.92 0.02
+21.23 300 4.08 0.001 2.626 0.001 43.73 0.02
+5.03 473 4.155 0.001 2.658 0.001 45.88 0.02
+7.79 473 4.141 0.001 2.655 0.001 45.53 0.02
+10.95 473 4.127 0.001 2.647 0.001 45.08 0.02
+13.82 473 4.113 0.001 2.642 0.001 44.69 0.01
+14.91 473 4.107 0.001 2.641 0.001 44.55 0.02
+16.39 473 4.101 0.001 2.638 0.001 44.37 0.02
+18.1 473 4.095 0.001 2.634 0.001 44.17 0.02
+19.77 473 4.088 0.001 2.63 0.001 43.95 0.02
+21.47 473 4.082 0.001 2.627 0.001 43.78 0.03
+5.49 673 4.158 0.001 2.659 0.001 45.97 0.01
+8.23 673 4.144 0.001 2.655 0.001 45.59 0.01
+11.39 673 4.129 0.001 2.648 0.001 45.16 0.02
+14.19 673 4.115 0.001 2.643 0.001 44.76 0.02
+15.29 673 4.11 0.001 2.642 0.001 44.61 0.02
+16.81 673 4.104 0.001 2.639 0.001 44.44 0.02
+18.44 673 4.097 0.001 2.635 0.001 44.23 0.02
+20.07 673 4.091 0.001 2.631 0.001 44.02 0.02
+21.75 673 4.084 0.001 2.628 0.001 43.82 0.02
+6.03 873 4.161 0.001 2.661 0.001 46.08 0.01
+8.76 873 4.147 0.001 2.656 0.001 45.69 0.01
+11.9 873 4.132 0.001 2.65 0.001 45.25 0.02
+14.66 873 4.118 0.001 2.644 0.001 44.85 0.01
+15.73 873 4.112 0.001 2.643 0.001 44.69 0.02
+17.25 873 4.106 0.001 2.64 0.001 44.51 0.02
+18.83 873 4.1 0.001 2.636 0.001 44.31 0.01
+20.46 873 4.093 0.001 2.632 0.001 44.09 0.01
+22.09 873 4.086 0.001 2.63 0.001 43.91 0.02
+9.31 1073 4.151 0.001 2.658 0.001 45.8 0.01
+12.37 1073 4.135 0.001 2.651 0.001 45.33 0.02
+15.01 1073 4.121 0.001 2.645 0.001 44.92 0.01
+16.14 1073 4.115 0.001 2.644 0.001 44.77 0.01
+17.64 1073 4.109 0.001 2.641 0.001 44.59 0.03
+19.24 1073 4.103 0.001 2.637 0.001 44.4 0.03
+20.87 1073 4.096 0.001 2.632 0.001 44.15 0.02
+22.47 1073 4.088 0.001 2.631 0.001 43.97 0.02

contrib/anisotropic_stishovite/data/Wang_et_al_2012_stv.dat

@@ -0,0 +1,62 @@
+
+# This paper was almost solely studying stv. 
+# Just a few post-stv data points, not in this table 
+# (see their Fig 2) 
+# Data Number 
+# Analysis T P P_err a a_err c c_err V V_err Vau Vau_err
+1034007 1300 19.32 0.1 4.1145 0.0003 2.6464 0.0004 44.8 0.02 63.84 0.02
+1034008 1100 18.9 0.2 4.1105 0.0003 2.6443 0.0002 44.68 0.02 63.57 0.03
+1034009 900 18.5 0.2 4.1062 0.0004 2.6422 0.0003 44.55 0.02 63.3 0.04
+1034010 700 17.9 0.2 4.1031 0.0002 2.639 0.0002 44.43 0.03 63.08 0.03
+1034011 500 17.5 0.2 4.1002 0.0004 2.6377 0.0004 44.34 0.03 62.84 0.02
+1034012 300 16.85 0.12 4.0987 0.0003 2.6359 0.0002 44.28 0.02 62.66 0.02
+1036003 1300 25.6 0.2 4.0866 0.0002 2.6345 0.0003 44 0.02 62.24 0.02
+1036004 1100 25.02 0.2 4.0828 0.0003 2.6337 0.0004 43.9 0.02 62.04 0.02
+1036005 900 24.6 0.3 4.0792 0.0006 2.6304 0.0009 43.77 0.04 61.82 0.04
+1036006 700 24.1 0.2 4.07704 0.0005 2.62788 0.0008 43.681 0.04 61.64 0.02
+1036007 500 23.4 0.2 4.0751 0.0004 2.6235 0.0009 43.6 0.05 61.48 0.03
+1036008 300 23.05 0.1 4.0743 0.0004 2.6237 0.0005 43.55 0.04 61.28 0.01
+1036012 1300 30.9 0.2 4.063 0.0002 2.626 0.0004 43.35 0.04 61.06 0.03
+1036013 1100 30.3 0.2 4.06 0.0004 2.6232 0.0003 43.24 0.02 60.9 0.02
+1036014 900 29.98 0.2 4.0591 0.0004 2.6197 0.0003 43.16 0.03 60.7 0.03
+1036015 700 29.5 0.2 4.0545 0.0003 2.6192 0.0002 43.06 0.03 60.5 0.02
+1036016 500 29.1 0.3 4.0538 0.0004 2.6181 0.0005 43.02 0.02 60.36 0.03
+1036017 300 28.5 0.2 4.0513 0.0007 2.6167 0.0005 42.95 0.04 60.22 0.02
+914003 1700 38.5 0.4 4.0462 0.0004 2.6211 0.0006 42.91 0.03 60.08 0.04
+914005 1500 37.7 0.3 4.0425 0.0004 2.6193 0.0007 42.8 0.03 59.98 0.03
+914006 1300 37.4 0.4 4.0392 0.0005 2.6172 0.0008 42.7 0.04 59.8 0.04
+914007 1100 36.7 0.4 4.0365 0.0006 2.6155 0.001 42.62 0.05 59.68 0.05
+914008 900 36.4 0.4 4.034 0.0007 2.6135 0.001 42.53 0.05 59.5 0.04
+914009 700 35.9 0.3 4.0322 0.0005 2.6121 0.0009 42.47 0.04 59.36 0.03
+914010 500 35.1 0.2 4.0308 0.0004 2.6109 0.0007 42.42 0.03 59.28 0.03
+914011 300 34.2 0.3 4.0302 0.0004 2.6105 0.0007 42.4 0.03 59.21 0.03
+942004 1700 40.4 0.4 4.0406 0.0004 2.6177 0.0007 42.74 0.03 59.74 0.04
+942005 1500 40.1 0.4 4.0362 0.0003 2.6153 0.0005 42.6 0.02 59.54 0.04
+942006 1300 39.3 0.3 4.0339 0.0004 2.6125 0.0007 42.51 0.03 59.46 0.03
+942007 1100 39 0.2 4.031 0.0003 2.6106 0.0006 42.42 0.03 59.27 0.02
+942008 900 38.5 0.2 4.029 0.0005 2.6085 0.0009 42.34 0.04 59.13 0.02
+942009 700 38 0.2 4.0263 0.0004 2.607 0.0007 42.26 0.03 59 0.02
+942010 500 37.4 0.2 4.0247 0.0002 2.6062 0.0004 42.21 0.02 58.89 0.03
+942011 300 36.8 0.3 4.0234 0.0004 2.6058 0.0008 42.18 0.04 58.77 0.03
+915004 1700 46.1 0.5 4.0201 0.0005 2.6081 0.0008 42.15 0.04 58.75 0.05
+915005 1500 45.9 0.2 4.0168 0.0004 2.6056 0.0007 42.04 0.04 58.56 0.02
+915006 1300 45.6 0.4 4.0143 0.0003 2.6039 0.0005 41.96 0.02 58.4 0.04
+915007 1100 44.88 0.11 4.0117 0.0003 2.6024 0.0006 41.88 0.03 58.31 0.01
+915008 900 44.5 0.2 4.0095 0.0003 2.601 0.0005 41.81 0.02 58.17 0.02
+915009 700 43.9 0.2 4.0079 0.0002 2.5993 0.0004 41.75 0.02 58.07 0.02
+915010 500 43.3 0.2 4.0064 0.0004 2.5988 0.0008 41.71 0.04 57.97 0.04
+915011 300 42.5 0.4 4.0058 0.0003 2.5977 0.0005 41.68 0.02 57.89 0.05
+941009 1700 48.1 0.3 4.01369 0.0001 2.60407 0.0001 41.951 0.014 58.41 0.02
+941010 1500 47.8 0.4 4.01017 0.0001 2.60158 0.0001 41.837 0.014 58.26 0.03
+941011 1300 47.4 0.2 4.0063 0.0003 2.5999 0.0006 41.73 0.03 58.12 0.04
+941012 1100 47.3 0.2 4.0036 0.0002 2.5977 0.0004 41.64 0.02 57.94 0.02
+941013 900 47.1 0.13 4.0004 0.0003 2.5954 0.0005 41.54 0.02 57.78 0.02
+941014 700 47.1 0.2 3.9972 0.0004 2.5939 0.0006 41.45 0.03 57.6 0.03
+941015 500 46.6 0.2 3.9957 0.0004 2.5924 0.0006 41.39 0.03 57.48 0.02
+941016 300 46.16 0.12 3.9948 0.0003 2.5916 0.0006 41.36 0.03 57.373 0.01
+922006 1300 54.4 0.3 3.9863 0.0004 2.5901 0.0007 41.16 0.03 57.1 0.04
+922007 1100 54.5 0.3 3.9833 0.0004 2.5877 0.0007 41.06 0.03 56.91 0.03
+922008 900 54.4 0.2 3.9801 0.0007 2.5857 0.0012 40.96 0.06 56.76 0.03
+922009 700 54 0.3 3.9781 0.0004 2.5839 0.0006 40.89 0.03 56.64 0.02
+922010 500 53.7 0.4 3.9758 0.0007 2.5822 0.0013 40.82 0.06 56.53 0.03
+922011 300 53.4 0.4 3.975 0.0007 2.5819 0.0012 40.8 0.05 56.41 0.03