NEW DO NOT DELETE THIS LINE, IT IS NECESSARY SO THAT VERTEX CAN DISTINGUISH THE OLD AND NEW SOLUTION MODEL FORMATS REFER TO THE GLOSSARY AT: www.perplex.ethz.ch/perplex_documentation.html#SOLUTION_MODEL_GLOSSARY FOR MODEL DEFINITIONS AND REFERENCES. DO NOT USE TABS IN PERPLE_X DATA FILES, TAB CHARACTERS ARE NOT INTERPRETED AS BLANK SPACES AND CAUSE FORMATTING ERRORS. THE NEW FORMAT DIFFERS FROM THE OLD FORMAT BY THE INCLUSION OF A SOLUTION MODEL TYPE FLAG ON THE THIRD LINE OF THE MODEL DATA. BEFORE FEB 2003 ALL PERPLEX SOLUTION MODELS USED BRAGG-WILLIAM SITE FRACTIONS TO EXPRESS EXCESS PROPERTIES AND CONFIGURATIONAL ENTROPY. IN THE CURRENT VERSION THESE FRACTIONS ARE USED ONLY IN SOLUTION MODEL TYPE 1 (SEE BELOW). FOR ALL OTHER MODEL TYPES BOTH EXCESS AND CONFIGURATIONAL ENTROPY ARE NOW EXPRESSED IN TERMS OF END-MEMBER FRACTIONS. Solution model type flags are: 0 - internal (fluid) EoS 1 - simple microscopic formulation (described in terms of bragg-williams fractions) 2 - simple macroscopic formulation (described in terms of endmember fractions) 6 - macroscopic formulation with speciation, 1 ordering parameter. 7 - macroscopic formulation reciprocal solution with dependent endmembers. 8 - macroscopic formulation reciprocal solution with dependent endmembers and speciation (1 ordered species). Special models: 23 - Toops-Samis melt model 24 - Holland & Powell Haplogranite melt model 25 - Ghirso pMELTS/MELTS model 26 - Haefner H2O-CO2-NaCl For non-ideal solutions, microscopic models assume Margules type excess functions; macroscopic models may be posed in terms of Margules (See model "Bio(HP)" for a commented example) or Van Laar (e.g., Holland and Powell, CMP 2003; See model Fsp(C1) for a commented example) excess functions. The format of model type 1 is described in detail in the Perple_X program documentation (vdoc.pdf). The format for all other model types is not yet documented, but may be deduced from the commentary within the models included herein. Character data is format free in all models except model type 1. This means Vertex no longer expects data in specific columns. comments can be placed between models provided, nothing is written in the first 10 columns. Comments may be placed after data if it is separated from the data by a '|' marker. WARNING: most of the models for Mn-bearing solutions in this file specify a restricted range for X(Mn), usually from 0 to 20 mol % with 1 mol % increments. Refer to the Bio(HP) model comments for additional information. Detailed commentary is provided for the Bio(HP) model below: -------------------------------------------------------- begin_model | keyword indicating beginning of a solution model HP '96 Am Min, Non-ideal disordered cpx Note HP '98 give Wdh = 2500 j/mol. Configurational entropy model changed (corrected) from 1 site two 2 site model and model reformatted. D. Tinkham, 1/04. cpx 2 | model type sf. 1 | non-reciprocal solution 3 2 | number of species, number of sites jd di hed 0 0 0 | endmember flags 0.02 0.19 0.002 0.765 0.923 0.002 0 | subdivision ranges and model begin_excess_function w(jd di) 26d3 0. 0. w(jd hed) 24d3 0. 0. w(di hed) 4d3 0. 0. end_excess_function 2 | 2 site (M1, M2) configurational entropy model 3 1. | 3 species on M1, 1 site per formula unit. z(m1,fe) = 0 + 1 hed z(m1,al) = 0 + 1 jd 2 1. | 2 species on M2, 1 site per formula unit. z(m2,na) = 0 + 1 jd end_of_model | end of model keyword -------------------------------------------------------- begin_model | keyword indicating beginning of a solution model Ghiorso et al (2002) G3 v. 3 (n. 5) model for mantle melting, 1-3 GPa. Read cautionary notes in Ghirso for applications beyond this pressure range. Calculations with this model can be sped up significantly by restricting the subdivsion ranges specified below. This is a reduced version of the pMELTS model that excludes the Cr-, Ni-, Co-, and P-bearing melt components. The melt endmember names have been changed from those used in the pMELTS paper. This model should be applied with solid phase data and solution models from the MELTS program. The melt endmember data converted to PERPLE_X format is in the file pMELTSver.dat. The PERPLE_X solid phase data files b92ver.dat and hp98ver.dat also include this data and therefore can be used with the pMELTS model, however using these files will almost certainly result in inconsistencies with published pMELTS results. JADC 7/03 WARNING 1: This model can only be used for hydrous systems if H2O is specified as a thermodynamic component (i.e., if H2O is specified as a saturated component, VERTEX will reject the h2oG(L) endmember and the model will be applicable only to dry melts). WARNING 2: this model uses an internal routine to compute the entropy of the melt that assumes h2oG(l) is the first endmember. WARNING 3: the subdivision ranges below may not span the entire range of validity for the pMELT model. Check these ranges, and adjust them as necessary before using this model. ==================================================== Modified to use pure water at P and T standard state (the H2O endmember) as opposed to the h2oGL endmember of Ghiorso et al. (2003), which so far as I understand should be equivalent. NOTE: Use of H2O as an endmember requires the user specify an equation of state for H2O when running BUILD. To be strictly consistent with Ghiorso et al the Sterner and Pitzer EoS for water should be used for this purpose, but it is not presently included in perplex. Instead of the Sterner-Pitzer EoS i would recommend using the CORK EoS, which differs negligibly from the Sterner-Pitzer EoS. JADC May 23, 2004. pmelt 25 model type: margules, internal entropy routine 1 non-reciprocal 1 site solution model 8 number of endmembers H2O | h2o MUST be the first endmember, see WARNING 1 above. foGL faGL woGL kalGL nasGL coGL qGL 1 0 0 0 0 0 0 0 | endmember flags | NOTE restricted compositional ranges! 0.0 1.0 0.5 | range and resolution of X(h2o) 0.0 0.41 0.03 | range and resolution of X(fo) 0.0 0.06 0.02 | range and resolution of X(fa) 0.0 0.20 0.03 | range and resolution of X(wo) 0.0 0.56 0.03 | range and resolution of X(kal) 0.04 0.38 0.03 | range and resolution of X(nas) 0.0 0.17 0.02 | range and resolution of X(co) 0 | subdivision scheme: imod = 0 -> cartesian begin_excess_function w( coGL qGL ) -296975.2 0. 0. w( faGL qGL ) -18841.4 0. 0. w( foGL qGL ) -33833.5 0. 0. w( woGL qGL ) -34232.9 0. 0. w( nasGL qGL ) -59822.7 0. 0. w( kalGL qGL ) -102706.5 0. 0. w( H2O qGL ) -45181.6 0. 0. w( faGL coGL ) -200788.1 0. 0. w( foGL coGL ) -192709.0 0. 0. w( woGL coGL ) -270700.8 0. 0. w( nasGL coGL ) -205068.6 0. 0. w( kalGL coGL ) -114506.5 0. 0. w( H2O coGL ) -161944.4 0. 0. w( foGL faGL ) -28736.4 0. 0. w( woGL faGL ) -28573.8 0. 0. w( nasGL faGL ) -4723.9 0. 0. w( kalGL faGL ) 22245.0 0. 0. w( H2O faGL ) 9769.4 0. 0. w( woGL foGL ) 574.1 0. 0. w( nasGL foGL ) 9272.3 0. 0. w( kalGL foGL ) 36512.7 0. 0. w( H2O foGL ) 24630.1 0. 0. w( nasGL woGL ) 7430.3 0. 0. w( kalGL woGL ) 19927.4 0. 0. w( H2O woGL ) -1583.7 0. 0. w( kalGL nasGL) -1102.3 0. 0. w( H2O nasGL) 13043.1 0. 0. w( H2O kalGL) 35572.8 0. 0. end_excess_function 0 | no configurational entropy model (internal routine gmelt). end_of_model | end of model keyword -------------------------------------------------------- begin_model | keyword indicating beginning of a solution model Orthopyroxene with compound formation, PH '99 Am Min. JADC 3/03 NOTES: * This model will only function for the FASH subsystem if MGO is present as a component in VERTEX. 1 2 M1 M2 _____________ Mutliplicity 1 1 _____________ 1 en Mg Mg Species: 2 fs Fe Fe 3 mgts Al Mg 4 fets Al Fe _____________ Internal: 5 opx Mg Fe Dependent: fets = mgts + opx - en opx | solution name. 8 | model type: Reciprocal with speciation 2 | 2 independent mixing sitea 2 2 | 2 species on each site en fs | endmember names mgts fets_i | ordered species definition opx = 1/2 en + 1/2 fs Delta(enthalpy) = -6.95d3 1 | 1 dependent endmember fets_i = 1 mgts + 1 opx - 1 en 0 0 0 0 | endmember flags, indicate if the endmember is part of the solution. | subdivision model for (binary) site 1 (M2): 0.915 .930 0.002 | range and resolution of X(Mg) 0 | subdivision scheme for site 1: imod = 0 -> cartesian | NOTE RESTRICTED RANGE IN X(TS) | subdivision model for (binary) site 2 (T) 0.90 .965 .002 | range and resolution of X(Si) 0 | subdivision scheme for site 2: imod = 0 -> cartesian begin_excess_function w(en fs) 68d2 0. 0. w(fs mgts) -1d3 0. 0. w(en opx) 45d2 0. 0. w(fs opx) 45d2 0. 0. w(mgts opx) 12d2 0. 0. end_excess_function 2 | 2 site (M1, M2) configurational entropy model 3 1. | 3 species on M1, 1 site per formula unit. z(m1,fe) = 0 + 1 fs z(m1,al) = 0 + 1 mgts + 1 fets_i 2 1. | 2 species on M2, 1 site per formula unit. z(m2,mg) = 0 + 1 en + 1 mgts end_of_model | end of model flag for Perple_X '04 begin_model | keyword indicating beginning of a solution model | converted to macroscopic format 7/04 JADC. | ternary feldsar (furman & lindsley 1988) | for binary plagioclse this model is identical | to that of Newton et al. 1980, and for binary | alkali feldspar it is identical to Haselton et al. (1983). CORRECTED FOR TYPO IN ORIGINAL PAPER. feldspar 2 | model type: Margules or Ideal 1 | 1 independent mixing site. 3 | 3 endmembers abh an san 0 0 0 | endmember flags = 0 if the endmember is part of the solution. 0.04 .47 0.002 | range and resolution for albite 0. .87 0.002 | range and resolution for anorthite 0 | subdivision model: 0 -> cartesian begin_excess_function w(abh abh san) 27320. -10.3 .394 w(abh san san) 18810. -10.3 .394 w(an an san) 52468. .0 .0 w(an san san) 47396. .0 -.12 w(an an abh) 28226. .0 .0 w(an abh abh) 8471. .0 .0 w(an abh san) 100045.5 -10.3 -0.76 end_excess_function 2 | 2 site (O-site and T-site) entropy model 3 1. | 3 species on O-site, 1 site per formula unit. z(Na) = 0 + 1 abh z(Ca) = 0 + 1 an 2 2. | 2 species on T-site, 2. sites per formula (al-avoidance model) z(Al) = 1/2 + 1/2 an end_of_model | end of model keyword begin_model | keyword indicating beginning of a solution model HP '98 olivine solution o 2 model type: Margules, macroscopic 1 3 3 endmembers teph fo fa 1 0 0 | endmember flags | NOTE restricted compositional range for Mn 0.0 0.2 0.0125 | range and resolution for X(Mn) 0.88 0.91 0.002 | range and resolution for X(Mg) 0 | cartesian subdivision begin_excess_function W(fo fa) 4200.0 0. 0. end_excess_function 1 1 site entropy model 3 2. 3 species, site multiplicity = 2. z(mg) = 0 + 1 fo z(fe) = 0 + 1 fa end_of_model | end of model keyword begin_model | keyword indicating beginning of a solution model sp HP '98: 1 | model type: Ideal or Margules 1 2 1 isp(1), ist(1) sp herc 0 0 endmember flags 0.0 1.0 0.009 0 subdivision ranges and model 1 2 iterm, iord 1 1 1 2 subscripts for term 1 700. 0. 0. term 1 0 msite end_of_model | end of model keyword -------------------------------------------------------- begin_model | keyword indicating beginning of a solution model This is a model for the R3 ilmenite on the ilmenite-rich side of the ilm-hem solvus, from Wood et al 1991 Rev Min 25, chp 7 Ilm(W) Wood et al 1991 1 | model type: Ideal or Margules 1 2 2 isp(1), ist(1) ilm hem 0 0 endmember flags 1.05 0.990 8.00 1 subdivision ranges and model 1 2 iterm, iord 1 1 1 2 subscripts for term 1 30000. 0. 0. term 1 0 msite end_of_model | end of model keyword -------------------------------------------------------- begin_model | keyword indicating beginning of a solution model this model is only valid for T>800C<1300C Mt(W) Wood et al 1991 1 | model type: Ideal or Margules 1 2 1 isp(1), ist(1) usp mt 0 0 endmember flags 1.02 0.495 9.00 1 subdivision ranges and model 2 3 iterm, iord 1 1 1 2 1 2 subscripts for term 1 42110. 0. 0. term 1 1 1 1 1 1 2 subscripts for term 2 10580. 0. 0. term 2 2 two sites, O and T. 3 2. 3 species on O, 2 sites per formula unit. 1 0. z(Ti,O) = x(usp)/2 1 0.5 1 1 1 0. z(Fe3+,O) = x(mt)/2 1 0.5 1 2 2 1. 2 species on T, 1 site per formula unit. 1 0. z(Fe3+,T) = x(mt) 1 1. 1 2 end_of_model | end of model keyword -------------------------------------------------------- begin_model | keyword indicating beginning of a solution model The Anderson and Lindsley models (Am Min v 73, p 714, 1988) are for ilmenite coexisiting with magnetite, its performance at high T (ca 1200) has been criticized by Ghiorso, but this is probably the best model for T<800 C IlHm(A) Anderson and Lindsley 1988 1 | model type: Ideal or Margules 1 2 2 isp(1), ist(1) ilm hem 0 0 endmember flags 5.0 0.495 9.00 1 subdivision ranges and model 2 3 iterm, iord 1 1 1 2 1 2 subscripts for term 1 126342.5 -100.6 0. term 1 1 1 1 1 1 2 subscripts for term 2 44204.8 -12.274 0. term 2 0 msite end_of_model | end of model keyword -------------------------------------------------------- begin_model | keyword indicating beginning of a solution model hp '98 quaternary garnet model gt 2 model type: Margules, endmember fractions. 1 non-reciprocal solution 4 number of endmembers spss alm py gr endmember names 1 0 0 0 | endmember flags 0. 0.2 0.01 0.11 0.13 0.002 0.708 0.75 0.002 0 subdivision ranges and model |NOTE restricted subdivision range on Mn (Species 1)! begin_excess_function w(py gr) 33000. 0. 0. w(alm py) 2500. 0. 0. w(py spss) 4500. 0. 0. w(alm spss) 240. 0. 0. end_excess_function 1 1 site entropy model 4 3. 4 species, site multiplicity 3 z(Fe) = 0 + 1 alm z(Mg) = 0 + 1 py z(Ca) = 0 + 1 gr end_of_model | end of model keyword