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