Solution model of Zr-bearing rutile
Jinxue Du
2019-12-06 03:15 UTC
Tomkins et al. (2007) reported a solution model for Zr-bearing rutile as below,
%– – – – – – – – – – – – –– – – – – – – – –
% rutile: TiO2 – ZrO2 solid solution
% z = prop of ZrO2 in rutile
ru 2
z(ru) 0.01 % starting for calcs
% proportions of end-members
p(ru) 1 1 1 1 -1 z
p(zrru) 1 1 0 1 1 z
% intercation energy
Sf
w 10 0 0
% ‘‘site fractions’’
2
xti 1 1 1 1 -1 z
xzr 1 1 0 1 1 z
% ideal mixing activities
ru 1 1 xti 1
zrru 1 1 xzr 1
make 1 bdy 1 % ZrO2 in rutile is: bdy
DQF 52.84 -0.01829 -0.074 % modified by this a +bT+cP
%– – – – – – – – – – – – –– – – – – – – – –
Would someone help me transform it to the format which can be used in Theriak-domino 2019? Thanks very much for your reading.
Jinxue Du.
TOMKINS, H.S., R. POWELL and D.J. Ellis, The pressure dependence of the zirconium-in-rutile thermometer. Journal of Metamorphic Geology, 2007. 25(6): p. 703-713.
YiBing Li
2019-12-20 08:52 UTC
Hi, The following is solution model of Zr -bearing rutile model I code by the info you provided, it works well in my Theriak-Domino 2018 version. Please let me know if you find some errors in the code.
!=========================================================================================
!========================================================================== AX MODEL ZrRu
! ref -3
! Auto-converted from Tomkins et al. (2007),Solution model of Zr-bearing rutile.
! note: coded by Blakelee. Fri 20 Dec 2019 15:30:43
!
!. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
! Required dataset phase components for COM's: {}
**** MINERAL DATA ****
ru TI(1)O(2) ru code
ST 0.0 -944360.0 50.5 1.882
C3 90.4 0.0029 0.0 -623.8 0.00
V11 0.0000224 2220.0 4.24 -0.0019 0.00
zrru ZR(1)O(2) zrru code
ST 0.0 -52840.0 -18.29 -0.074
COM bdy+[1]
!. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
!. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
**** SOLUTION DATA ****
ZrRu (-SITE,MARGULES) M(1):Ti,Zr
ru Ti
zrru Zr
**** MARGULES PARAMETERS ****
ru - zrru
12 10000.0 0 0
!END AX MODEL ZrRu
!-----------------------------------------------------------------------------------------
cheers, Blakelee,PHD student