To plot/compute site occupancies with WERAMI it is neccessary to formulate a rule that relates the bulk composition to the site occupancy (this is always possible). For example suppose we want the number of Na cations on the A site (n(Na,A)) of an amphibole model with endmember site occupancies as follows: Site: A M1 M2 M4 T1 Mutliplicity: 1 3 2 2 4 1 tr Vac Mg Mg Ca Si_Si 2 ftr Vac Fe Fe Ca Si_Si 3 ts_dqf Vac Mg Al Ca Al_Si 4 fts Vac Fe Al Ca Al_Si 5 parg_dqf Na Mg Mg_Al Ca Al_Si 6 fparg Na Fe Fe_Al Ca Al_Si 7 gl Vac Mg Al Na Si_Si 8 fgl Vac Fe Al Na Si_Si From inspection of the endmember site occupancies we deduce (or rather Matthias Konrad-Schmolke, Potsdam, deduces): n(Na,A) = n(Na,total) - n(Na,M4) n(Na,M4) = 2 - n(Ca,M4) n(Ca,M4) = n(CaO) n(Na,total) = 2 n(Na2O) then n(Na,A) = 2 n(Na2O) + n(CaO) - 2 which can be evaluated in WERAMI. The only problem in getting this composition from WERAMI is the constant "-2". A trick for including such constant is include a component in the composition that is in fact constant, and multiply the amount of this component by a factor that gives the constant; for example, in this amphibole model n(H2O) = 1, therefore -2 n(H2O) = -2. The WERAMI dialog to define the above expression for n(Na,A) is: Select a property: 1 - Specific Enthalpy (J/m3) 2 - Density (kg/m3) 3 - Specific heat capacity (J/K/m3) 4 - Expansivity (1/K, for volume) 5 - Compressibility (1/bar, for volume) 6 - Weight (%) of a component 7 - Mode (Vol, Mol, or Wt proportion) of a phase 8 - Composition (Mol or Wt) of a solution 9 - Grueneisen thermal ratio 10 - Adiabatic bulk modulus (bar) 11 - Adiabatic shear modulus (bar) 12 - Sound velocity (km/s) 13 - P-wave velocity (Vp, km/s) 14 - S-wave velocity (Vs, km/s) 15 - Vp/Vs 16 - Specific entropy (J/K/m3) 17 - Entropy (J/K/kg) 18 - Enthalpy (J/kg) 19 - Heat Capacity (J/K/kg) 20 - Specific mass of a phase (kg/m3-solid) 21 - Poisson ratio 22 - Molar Volume (J/bar) 23 - Chemical potentials (J/mol) 8 Enter solution or compound name (left justified): Amphibole Compositions are defined as a ratio of the form: Sum {w(i)*n(i), i = 1, c1} / Sum {w(i)*n(i), i = c2, c3} n(j) = mole proportion of component j w(j) = weighting factor of component j (usually 1) How many components in the numerator of the composition (<16)? 3 Enter component indices and weighting factors for the numerator: 1 - H2O 2 - MGO 3 - AL2O3 4 - SIO2 5 - K2O 6 - CAO 7 - FEO 8 - NA2O 8 2 6 1 1 -2 How many components in the denominator of the composition (<12)? Enter zero to use the numerator as a composition. 0 The compositional variable is: 2.0 NA2O +1.0 CAO -2.0 H2O