1 => number of data bases present in file. P(bar) T(K) Y(CO2) 6P(bar) 4T(K) 6Y(CO2) 1D0 1D0 1D-7 1D-3 1D-3 -1D0 => tolerances on p,t,x,mu1,mu2 and DTOL 1 1. 300. => data base index, reference pressure, reference temperature Stix '05, Fab '99, Ogan '05, etc => data base name 5 => number of data base components MGO AL2O3 SIO2 CAO FEO => component names 40.32 101.94 60.09 56.08 71.85 => g-formula weights of the components 6 7 => indices of components that may be in the "saturated phase", do we need these? This data base is a hybrid of: Stixrude & Lithgow-Bertelloni '05 JGR data base is for high pressure phase relations and seismic velocities. The data base is for a specialized EoS, the non-zero parameters stored here are (in order): f0 n -v0 k0 k0' td gam0 q etaS0 Sconf g0 g0' Fabrichnaya '99 Calphad data base for: fpv, wus, apv, coe, cor, faki, spf, hercf, spd, hercd, q (DUBIOUS!) refit to stixrude & bukowinski's equation of state, taking the q values assumed by Stixrude & Lithgow-Bertelloni. k0, k0' gamma0 were computed from Fabrichnaya, td was computed to give a match to Fabrichnaya's entropy at 20d4 bar 1600 K. Reference state integration constants were computed as: DG(SiO2) = stv(stx) - stv(fab) = DG(FeO) = fs(stv) - stv(stv) - fs(fab) + stv(fab) DG(Al2O3) = py(stx) - en(stx) - py(fab) + en(fab) DG(MgO) = en(stv) - stv(stv) - en(fab) + stv(fab) sio2 := 876.40640d3;mgo := 607.12137d3;al2o3 := 1697.7127d3;feo := 300.25346d3; for wuestite (wus) the free energy was adjusted to reproduce the experimental results of Irfune '94 at 28.5 GPa 1873 K. Ono, Oganov & Ohishi '05 EPSL data for ppv, appv and fppv refit to stixrude & bukowinski's equation of state. td ppv adjusted to 873 K to match clapeyron slope (~80 bar/K). The reference state energy was chosen to give the pv->ppv transition at 2500 K and 130 GPa. Ca-Pv -> Elastic constants from Karki & Crain GRL 1998 Gamma0, etaS0 are those of Mg_perov F0/theta0 adjusted to place the di = wad + stv + ca-pv phase boundary at 18.15 GPa and 1873 K with a Clapeyron slope of 20.8 bar/K after experimental phase relations of Akaogi et al PEPI 2004. JADC March 5, 2005. NOTE that some of the endmembers have peculiar site populations and stoichiometries, this means that solution models should be checked for consistency with these choices. the solution models XXX(stx)/XXX(fab)/XXX(og) in solut_07.dat are consistent with this data base. end an 1 1 0 0 Anorthite CaAl2Si2O8 0. 1. 2. 1. 0. -235000. 13. -10.079 8.4e5 4. 753. 0.46 1. 2.2 0. 0. 0. 0. 0. 0. 0. 0. 0. 4e5 0.5 0. 0. 0. 0. 0. 0. 0. sp 1 1 0 0 Spinel (Mg3Al1)(Al7Mg1)O16 4. 4. 0. 0. 0. -148000. 28. -15.884 1.97e6 4. 869. 1.27 1. 2.5 43.76 0. 0. 0. 0. 0. 0. 0. 0. 1.08e6 0.4 0. 0. 0. 0. 0. 0. 0. herc 1 1 0 0 Hercynite (Fe3Al1)(Al7Fe1)O16 0. 4. 0. 0. 4. -35000. 28. -16.337 1.97e6 4. 721. 1.27 1. 2.5 97.28 0. 0. 0. 0. 0. 0. 0. 0. 0. 8.5e5 0.4 0. 0. 0. 0. 0. 0. 0. fo 1 1 0 0 Forsterite Mg2SiO4 2. 0. 1. 0. 0. -114100. 7. -4.367 1.29e6 4.2 814. 1.14 1.9 2. 0. 0. 0. 0. 0. 0. 0. 0. 0. 8.2e5 1.4 0. 0. 0. 0. 0. 0. 0. fa 1 1 0 0 Fayalite Fe2SiO4 0. 0. 1. 0. 2. -81100. 7. -4.627 1.27e6 5.2 619. 1.08 1.9 1.1 0. 0. 0. 0. 0. 0. 0. 0. 0. 5.1e5 1.4 0. 0. 0. 0. 0. 0. 0. wad 1 1 0 0 Mg-Wadsleyite Mg2SiO4 2. 0. 1. 0. 0. -86500. 7. -4.052 1.74e6 4. 858. 1.32 1.6 2.4 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.12e6 1.5 0. 0. 0. 0. 0. 0. 0. fwad 1 1 0 0 Fe-Wadsleyite Fe2SiO4 0. 0. 1. 0. 2. -71800. 7. -4.322 1.74e6 4. 671. 1.32 1.6 2.4 0. 0. 0. 0. 0. 0. 0. 0. 0. 7.2e5 1.5 0. 0. 0. 0. 0. 0. 0. ring 1 1 0 0 Mg-Ringwoodite Mg2SiO4 2. 0. 1. 0. 0. -76900. 7. -3.965 1.83e6 4.1 891. 1.21 2. 2.3 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.19e6 1.3 0. 0. 0. 0. 0. 0. 0. fring 1 1 0 0 Fe-Ringwoodite Fe2SiO4 0. 0. 1. 0. 2. -72700. 7. -4.202 1.92e6 4.1 671. 1.21 2. 2.3 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.05e6 1.3 0. 0. 0. 0. 0. 0. 0. en 1 1 0 0 Enstatite Mg4Si4O12 4. 0. 4. 0. 0. -316000. 20. -12.532 1.06e6 9. 818. 0.92 2. 2.1 0. 0. 0. 0. 0. 0. 0. 0. 0. 7.7e5 1.5 0. 0. 0. 0. 0. 0. 0. fs 1 1 0 0 Ferrosilite Fe4Si4O12 0. 0. 4. 0. 4. -257300. 20. -13.184 1.01e6 9. 689. 0.98 2. 2.1 0. 0. 0. 0. 0. 0. 0. 0. 0. 5.2e5 1.5 0. 0. 0. 0. 0. 0. 0. ts 1 1 0 0 Mg-Tschermaks (Mg2Al2)Si2Al2O12 2. 2. 2. 0. 0. -121600. 20. -12.05 1.06e6 9. 818. 0.92 2. 2.1 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.06e6 1.5 0. 0. 0. 0. 0. 0. 0. c2/c 1 1 0 0 Mg-C2/c Mg4Si4O12 4. 0. 4. 0. 0. -297600. 20. -12.172 1.16e6 4.5 836 0.92 1.6 2.1 0. 0. 0. 0. 0. 0. 0. 0. 0. 8.6e5 1.5 0. 0. 0. 0. 0. 0. 0. fc2/c 1 1 0 0 Fe-C2/c Fe4Si4O12 0. 0. 4. 0. 4. -251100. 20. -12.788 1.1e6 5. 712. 0.98 1.6 2.1 0. 0. 0. 0. 0. 0. 0. 0. 0. 6.8e5 1.5 0. 0. 0. 0. 0. 0. 0. di 1 1 0 0 Diopside Ca2Mg2Si4O12 2. 0. 4. 2. 0. -516400. 20. -13.222 1.14e6 4.5 785. 1.06 1.6 2.1 0. 0. 0. 0. 0. 0. 0. 0. 0. 6.7e5 1.2 0. 0. 0. 0. 0. 0. 0. hed 1 1 0 0 Hedenbergite Ca2Fe2Si4O12 0. 0. 4. 2. 2. -454900. 20. -13.568 1.2e6 4.5 702. 0.95 1.6 2.1 0. 0. 0. 0. 0. 0. 0. 0. 0. 6.1e5 1.2 0. 0. 0. 0. 0. 0. 0. mdi 1 1 0 0 Mg-Diopside Mg2Mg2Si4O12 4. 0. 4. 0. 0. -305700. 20. -12.532 1.14e6 4.5 814. 1.06 1.6 2.1 0. 0. 0. 0. 0. 0. 0. 0. 0. 7.8e5 1.2 0. 0. 0. 0. 0. 0. 0. py 1 1 0 0 Pyrop-e Mg3Al1Al1Si3O12 3. 1. 3. 0. 0. -234100. 20. -11.319 1.7e6 4. 828. 1.24 0.3 0.8 0. 0. 0. 0. 0. 0. 0. 0. 0. 9.3e5 1.4 0. 0. 0. 0. 0. 0. 0. alm 1 1 0 0 Almandine Fe3Al1Al1Si3O12 0. 1. 3. 0. 3. -195000. 20. -11.523 1.77e6 4. 740. 1.04 0.3 0.8 0. 0. 0. 0. 0. 0. 0. 0. 0. 9.7e5 1.4 0. 0. 0. 0. 0. 0. 0. gr 1 1 0 0 Grossular Ca3Al1Al1Si3O12 0. 1. 3. 3. 0. -461000. 20. -12.53 1.68e6 4.5 817. 1.05 0.3 2.5 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.09e6 1.1 0. 0. 0. 0. 0. 0. 0. maj 1 1 0 0 Majorite Mg3Mg1Si1Si3O12 4. 0. 4. 0. 0. -204100. 20. -11.457 1.6e6 4.5 828. 1.24 0.3 0.8 0. 0. 0. 0. 0. 0. 0. 0. 0. 8.7e5 1.4 0. 0. 0. 0. 0. 0. 0. aki 1 1 0 0 Mg-Akimotoite MgSiO3 (ilmenite structure) 1. 0. 1. 0. 0. -28200. 5. -2.635 2.12e6 4.3 901. 1.48 1.7 2.9 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.32e6 1.6 0. 0. 0. 0. 0. 0. 0. faki 1 1 0 0 Fe-Akimotoite FeSiO3 fabrichnaya 0. 0. 1. 0. 1. 5.35d3 5. -2.7601 1999383. 4. 659. 1.5964 1.7 2.9 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.32e6 1.6 0. 0. 0. 0. 0. 0. 0. f0 n -v0 k0 k0' td gam0 q etaS0 g0 g0' ppv 1 1 0 0 Mg-post-Perovskite MgSiO3, shear mod cst by 0.17 GPa 1. 0. 1. 0. 0. 66.6d3 5. -2.40269 2500850. 4.04 890.75 1.5607 .9213 4. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.94e6 1.7 0. 0. 0. 0. 0. 0. 0. appv 1 1 0 0 Al-post-Perovskite this is ppv with DH 0. 1. 0. 0. 0. 157.2d3 5. -2.40269 2500850. 4.04 890.75 1.5607 .9213 4. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.94e6 1.7 0. 0. 0. 0. 0. 0. 0. fppv 1 1 0 0 Fe-post-Perovskite this is ppv with DH was 152.4d3 0. 0. 1. 0. 1. 148.4d3 5. -2.40269 2500850. 4.04 890.75 1.5607 .9213 4. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.94e6 1.7 0. 0. 0. 0. 0. 0. 0. perov 1 1 0 0 Mg-Perovskite MgSiO3 13.9d3 1. 0. 1. 0. 0. 13900. 5. -2.446 2.63e6 3.9 890. 1.50 1. 4. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.77e6 1.7 0. 0. 0. 0. 0. 0. 0. aperov 1 1 0 0 Al-Perovskite Al2O3 0. 1. 0. 0. 0. 110.6d3 5. -2.4 2625265. 4.1 766. 1.8 1. 4. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.77e6 1.7 0. 0. 0. 0. 0. 0. 0. cor 1 1 0 0 corundum Al2O3 fabrichnaya 0. 1. 0. 0. 0. 6.6d3 5. -2.5576 2519048. 4.2 949. 1.2702 1.7 4. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.77e6 1.7 0. 0. 0. 0. 0. 0. 0. fperov 1 1 0 0 Fe-Perovskite FeSiO3 was 42 0. 0. 1. 0. 1. 38d3 5. -2.559 2724800. 4. 682. 2.37 1. 4. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.77e6 1.7 0. 0. 0. 0. 0. 0. 0. ca-pv 1 1 0 0 Ca-Perovskite CaSiO3 0. 0. 1. 1. 0. -68.1d3 5. -2.7304 2410000. 4.14 842. 1.5 1. 4. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.64e6 1.9 0. 0. 0. 0. 0. 0. 0. per 1 1 0 0 Periclase MgO 1. 0. 0. 0. 0. 0. 2. -1.125 1.6e6 4.1 771. 1.45 1.7 2.3 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.31e6 2.2 0. 0. 0. 0. 0. 0. 0. wus 1 1 0 0 Wuestite FeO fabrichnaya 20d3 0. 0. 0. 0. 1. 26d3 2. -1.225 1782535. 4. 328. 1.57 1.7 2.3 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.31e6 2.2 0. 0. 0. 0. 0. 0. 0. stv 1 1 0 0 Stishovite SiO2 0. 0. 1. 0. 0. 0. 3. -1.401 3.13e6 4.2 997 1.35 1. 2.2 0. 0. 0. 0. 0. 0. 0. 0. 0. 2.2e6 1.8 0. 0. 0. 0. 0. 0. 0. coe 1 1 0 0 H= -905490. holland & powell, G modified to give coe/stv at 11GPa 0. 0. 1. 0. 0. -38.729d3 40.8 2.064 96.5 -.577E-3 -444800. 0. -798.2 0. 0. 0.18E-4 0. 0. 0. -.18E-3 1044722. -150. 4. 0.62d6 1.5 -150. 0. 0. 0. 0. 0. 0. 0. vacher '98 0.59d6 1.40097 -24. 0. 0. 0. 0. 0. 0. 0. helffrich www1.gly.bris.ac.uk/~george/subcon/subcon.table2 q 1 110 0 H= -910840. holland & powell, G modified to give coe/stv at 11GPa 0. 0. 1. 0. 0. -44.2876d3 41.5 2.2688 110.7 -.5189E-2 0. 0. -1128.3 0. 0. 0.65E-5 0. 0. 0. -.65E-4 783541.9 -112.5 4. 847. 4.95 0.1188 0. 0. 0. 0. 0. 0. 0. 0.43125d6 0.46 -14. 0. 0. 0. 0. 0. 0. 0.