689 DO NOT DELETE THIS LINE | Solution models consistent with: | Stixrude, L. and Lithgow-Bertelloni, C. (2011), | Thermodynamics of mantle minerals – II. Phase equilibria. | Geophysical Journal International, 184: 1180–1213. | doi: 10.1111/j.1365-246X.2010.04890.x | the solution model names are: | O | Pl | Sp | Cpx | Wad | Ring | Pv | Wus | C2/c | Opx | Aki | Ppv | CF | Gt or Gt_maj for the distinction between these two models refer to | the comments with the Gt_maj model in stx11_solution_model.dat -------------------------------------------------------- begin_model C2/c pyroxene solution C2/c 2 model type: Margules, macroscopic 2 2 endmembers c2/c fc2/c 0 0 0. 1. .1 0 ideal 1 1 site entropy model 2 2. 2 species, site multiplicity = 2. z(mg) = 1 c2/c end_of_model -------------------------------------------------------- begin_model magnesio-wuestite solution Wus 2 model type: Margules, macroscopic 2 2 endmembers per wus 0 0 0.0 1.0 0.1 0 begin_excess_function W(per wus) 13d3 0. 0. end_excess_function 1 1 site entropy model 2 1. 2 species, site multiplicity = 1. z(mg) = 1 per end_of_model -------------------------------------------------------- begin_model | perovskite solution Pv 2 | model type: Margules, macroscopic 3 | 3 endmembers aperov perov fperov 0 0 0 0. 1. 0.1 0 0. 1. 0.1 0 begin_excess_function W(perov aperov) 116d3 0. 0. end_excess_function 2 2 site entropy model 3 1. 3 species on M site multiplicity = 1. z(mg) = 1 perov z(fe) = 1 fperov 2 1. 2 species on T site multiplicity = 1. z(al) = 1 aperov begin_van_laar_sizes alpha(perov) 1.0 0.0 0.0 alpha(aperov) 0.39 0.0 0.0 alpha(fperov) 1.0 0.0 0.0 end_van_laar_sizes end_of_model -------------------------------------------------------- begin_model | Plagioclase Pl 2 | model type: Margules or Ideal 2 | # of endmembers ab an 0 0 | endmember flags 0. 1. .1 0 | imod = 0 -> cartesian subdivision begin_excess_function w(an ab) 26d3 0. 0. end_excess_function 1 | 1 site molecular model: 2 1. z(Na) = 1 ab end_of_model -------------------------------------------------------- begin_model | Spinel solution, fixed order! Sp 2 | model type: Margules, macroscopic 2 | 2 endmembers sp herc 0 0 | endmember flags 0. 1. .1 0 | subdivision range, imod = 0 -> cartesian subdivision begin_excess_function W(sp herc) 5d3 0. 0. end_excess_function 2 2 site entropy model 3 8. 3 species, site multiplicity = 8. z(B,mg) = 1/8 sp z(B,fe) = 1/8 herc 3 4. 3 species, site multiplicity = 4. z(B,mg) = 3/4 sp z(B,fe) = 3/4 herc end_of_model -------------------------------------------------------- begin_model | olivine solution O 2 | model type: Margules, macroscopic 2 | 2 endmembers fo fa 0 0 | endmember flags 0. 1.0 0.1 0 | subdivision range, imod = 0 -> cartesian subdivision begin_excess_function W(fo fa) 7.6d3 0 0. 0. end_excess_function 1 | 1 site entropy model 2 2. | 2 species, site multiplicity = 2. z(mg) = 1 fo end_of_model -------------------------------------------------------- begin_model | Wadleysite solution Wad 2 | model type: Margules, macroscopic 2 | 2 endmembers wad fwad 0 0 | endmember flags 0. 1. .1 0 | subdivision range, imod = 0 -> cartesian subdivision begin_excess_function W(wad fwad) 16.5d3 0. 0. end_excess_function 1 1 site entropy model 2 2. 2 species, site multiplicity = 2. z(mg) = 1 wad end_of_model -------------------------------------------------------- begin_model | Ringwoodite solution Ring 2 | model type: Margules, macroscopic 2 | 2 endmembers ring fring 0 0 | endmember flags 0. 1. .1 0 | subdivision range, imod = 0 -> cartesian subdivision begin_excess_function W(ring fring) 9.1d3 0. 0. end_excess_function 1 1 site entropy model 2 2. 2 species, site multiplicity = 2. z(mg) = 1 ring end_of_model -------------------------------------------------------- begin_model | Orthopyroxene solution Opx 2 | model type: Margules, macroscopic 4 | 4 endmembers odi en fs ts 0 0 0 0 | endmember flags 0. 1. .1 0 | range and resolution for X(odi) 0. 1. .1 0 | range and resolution for X(en) 0. 1. .1 0 | range and resolution for X(fs) begin_excess_function W(odi ts) 48d3 0. 0. W(odi en) 32.1d3 0. 0. end_excess_function 2 | 2 site entropy model 3 1. | 3 species, M1 site multiplicity = 1. z(M1,Ca) = 1 odi z(M1,Fe) = 1 fs 3 1. | 3 species, M2 site multiplicity = 1. z(M2,Al) = 1 ts z(M2,Fe) = 1 fs end_of_model -------------------------------------------------------- begin_model | Clinopyroxene Cpx 2 | model type: Margules, macroscopic 5 | 5 endmembers jd di hed cen cts 0 0 0 0 0 | endmember flags 0. 1. .1 0 | range and resolution for X(jd) 0. 1. .1 0 | range and resolution for X(di) 0. 1. .1 0 | range and resolution for X(hed) 0. 1. .1 0 | range and resolution for X(cen) begin_excess_function W(cen di) 24.7d3 0. 0. W(jd di) 24.3d3 0. 0. W(cts di) 26d3 0. 0. W(cen cts) 60.6d3 0. 0. W(cen hed) 24.7d3 0. 0. W(jd cts) 10d3 0. 0. end_excess_function 3 | 3 site entropy model 3 1. | 3 species, M1 site multiplicity = 1. z(M1,Mg) = 1 cen z(M1,Na) = 1 jd 3 1. | 3 species, M2 site multiplicity = 1. z(M2,Fe) = 1 hed z(M2,Al) = 1 jd + 1 cts 2 2. | 2 species, T site, multiplicity 2 z(T,AL) = 1/2 cts begin_van_laar_sizes alpha(jd) 1.0 0.0 0.0 alpha(di) 1.0 0.0 0.0 alpha(hed) 1.0 0.0 0.0 alpha(cen) 1.0 0.0 0.0 alpha(cts) 3.5 0.0 0.0 end_van_laar_sizes reach_increment 3 end_of_model -------------------------------------------------------- begin_model | akimotoite (ilmenite-structure) solution Aki 2 | model type: Margules, macroscopic 3 | 3 endmembers cor aki faki 0 0 0 | endmember flags 0.0 1. 0.1 0 | subdivision range, imod = 0 -> cartesian subdivision 0.0 1. 0.1 0 | subdivision range, imod = 0 -> cartesian subdivision begin_excess_function W(aki cor) 66d3 0. 0. end_excess_function 2 2 site entropy model 3 1. 3 species on M site multiplicity = 1. z(mg) = 1 aki z(fe) = 1 faki 2 1. 2 species on T site multiplicity = 1. z(al) = 1 cor end_of_model -------------------------------------------------------- begin_model Garnet solution without Fe-majorite (Fe3MgSiSi3O12) and Ca-majorite (Ca3MgSiSi3O12). See Gt_maj below for the complete model reformulated as 688 standard format. JADC, 10/19 Gt 688 | model type: 688 format standard model 1 | number of polytopes 1 | number of simplices 5 | number of vertices on each simplex | endmembers on the vertices gr alm maj py jmaj 0. 1. .1 0 | range and resolution for X(gr), imod = 0 -> cartesian subdivision 0. 1. .1 0 | range and resolution for X(alm), imod = 0 -> cartesian subdivision 0. 1. .1 0 | range and resolution for X(maj), imod = 0 -> cartesian subdivision 0. 1. .1 0 | range and resolution for X(py), imod = 0 -> cartesian subdivision begin_excess_function W(gr maj) 58d3 W(gr py) 30d3 W(py maj) 21.3d3 end_excess_function 3 | 3 site configurational entropy model A | site name 5 3 3 | number of species, effective multiplicity, true multiplicity z(Ca,A) = 1 gr z(Fe,A) = 1 alm z(Na,A) = 2/3 jmaj z(Mg,A) = 1 py + 1 maj z(Al,A) = 1/3 jmaj B1 | site name 2 1 1 | number of species, effective multiplicity, true multiplicity z(Mg,B1) = 1 maj z(Al,B1) = 1 gr + 1 py + 1 alm + 1 jmaj B2 | site name 2 1 1 | number of species, effective multiplicity, true multiplicity z(Si,B2) = 1 maj + 1 jmaj z(Al,B2) = 1 gr + 1 py + 1 alm [Si3O12] | formula suffix, enter "none" for no suffix. end_of_model -------------------------------------------------------- begin_model Garnet solution with Fe-majorite (Fe3MgSiSi3O12) and Ca-majorite (Ca3MgSiSi3O12), the use of these endmembers appear to be necessary to reproduce the Stixrude & Lithgow-Bertelloni (2011) calculations. reformulated as an irregular prismatic model, JADC, 5/18 reformulated as 688 standard format. JADC, 10/19 A B1/B2 ____________________ Multiplicity 3 2 ____________________ prismatic vertex: py Mg AlAl independent alm Fe AlAl independent gr Ca AlAl independent maj Mg MgSi independent fmaj Fe MgSi dependent cmaj Ca MgSi dependent orphan vertex: jmaj Na2/3Al1/3 AlSi independent (orphan) Gt_maj 688 | model type: 688 format standard model 2 | number of polytopes | polytope names and composite composition space subdivision schemes [jmaj] 0 1 .1 0 | subdivision range for X(1) = M-free [~jmaj] by difference | = [M][Al,MgSi], M = Mg,Fe,Ca | ---------------------------- | Polytope 1 - 1 simplex 1 | number of simplices, [Na2/3Al1/3][AlSi] 1 | number of vertices on each simplex jmaj | endmembers on the vertices | ---------------------------- | Polytope 2 - 3x2 simplices 2 | number of simplices 3 2 | number of vertices on each simplex | endmembers on the vertices cmaj fmaj maj gr alm py | First 3-simplex X_Ca,A 0. 1. .1 0 | range and resolution for X(Ca,A), imod = 0 -> cartesian subdivision X_Fe,A 0. 1. .1 0 | range and resolution for X(Fe,A), imod = 0 -> cartesian subdivision X_Mg,A by difference | Second 2-simplex X_MgSi,B 0. 1. .1 0 | range and resolution for X(1-Ts,B), imod = 0 -> cartesian subdivision X_AlAl,B by difference begin_dependent_endmembers fmaj = 1 maj + 1 alm - 1 py cmaj = 1 maj + 1 gr - 1 py end_dependent_endmembers begin_excess_function W(gr maj) 58d3 W(gr py) 30d3 W(py maj) 21.3d3 end_excess_function 3 | 3 site configurational entropy model A | site name 5 3 3 | number of species, effective multiplicity, true multiplicity z(Ca,A) = 1 gr z(Fe,A) = 1 alm z(Na,A) = 2/3 jmaj z(Mg,A) = 1 py + 1 maj z(Al,A) = 1/3 jmaj B1 | site name 2 1 1 | number of species, effective multiplicity, true multiplicity z(Mg,B1) = 1 maj z(Al,B1) = 1 gr + 1 py + 1 alm + 1 jmaj B2 | site name 2 1 1 | number of species, effective multiplicity, true multiplicity z(Si,B2) = 1 maj + 1 jmaj z(Al,B2) = 1 gr + 1 py + 1 alm [Si3O12] | formula suffix, enter "none" for no suffix. end_of_model -------------------------------------------------------- begin_model Ppv 2 model type: Margules, macroscopic 3 3 endmembers appv ppv fppv 0 0 0 | endmember flags 0. 1.0 0.1 0 | subdivision range, imod = 0 -> cartesian subdivision 0. 1.0 0.1 0 | subdivision range, imod = 0 -> cartesian subdivision begin_excess_function W(ppv appv) 60d3 0. 0. end_excess_function 2 2 site entropy model 3 1. 3 species on M site multiplicity = 1. z(mg) = 1 ppv z(fe) = 1 fppv 2 1. 2 species on T site multiplicity = 1. z(al) = 1 appv end_of_model -------------------------------------------------------- begin_model Ca-Ferrite solution. CF 2 model type: Margules, macroscopic 3 3 endmembers mfer ffer nfer 0 0 0 0. 1. .1 0 0. 1. .1 0 ideal 2 number of sites for the entropy model 3 1. 3 species, A site multiplicity = 1. z(A,fe) = 1 ffer z(A,mg) = 1 mfer 2 1. al-si mixing on only one "T" site. z(M,Si) = 1 nfer end_of_model