Surphadia, an ab initio surface phase diagram utility

(maintained by Arnaud Marmier, last updated 27/02/09)

News

27/02/09: V1.5: Increased number of planes, added colour (Thanks to Prof. Steve Parker)
19/01/05: Added methodology section and example spreadsheet
13/12/04: Fixed bug on pressure scale.

Downloads

Here is a little program I wrote to automatize the creation of nice phase diagrams under postcript. They are suited for publication.
There is no manual for the moment, but hopefully some example should put you on the way. Everything is fairly straightforward anyway. surphadia reads an input.txt file, but a neat option (under window) is either to create a file type which calls the surphadia.bat when clicked (or as I do to add a surphadia option to the .txt file type). If that doesn't make any sense, a step by step explanation.


Example 1, Alumina surface:
bulk
2   3                                  
-248.11  6                     
boundaries
-12  -5                           
-10   0              
surfaces 6       
0001_stoi    12   18   0   19.53   -243.27
0001_O3H3    10   18   6   19.53   -251.26
0001_Al-O    12   20   0   19.53   -249.31
0001_Al-H    12   18   2   19.53   -246.13
0001_Al-OH   12   20   2   19.53   -264.2
0001_O0      12   12   0   19.53   -167.44
xbound  5
-5.245
-5.52
-6.345
-7.055
-10.99
text 6
-4.8 -4.8 30    0K
-4.8 -5.2 30  300K
-4.8 -6.1 30 1000K
-4.8 -6.8 30 1600K
-10.8 -8 45 Stoichiometric
-10.8 -1.8 45 Hydroxylated
equilibrium 4
1 2 -14.83
1 2 -15.32
1 2 -16.87
1 2 -18.22
output
map0001.ps
stop

alumina



Example 2,
bulk
1   1                                  
-219.60817  6                    
boundaries
-25  -20                           
-18  -13              
surfaces 12
104_Dry_pure     10   10   0   41.1994      -363.98803
104_wet_pure     10   10   4   41.1994      -423.79322
104_wet_pure2    10   10   8   41.1994      -481.69872
104_wet_pure3    10   10  12   41.1994      -541.64924
104_Dry_r1_50    10    8   2   41.1994      -346.60909
104_Dry_r1_100   10    6   4   41.1994      -329.28619
104_wet_r1_50    10    8   6   41.1994      -405.61716
104_wet_r1_100   10    6   8   41.1994      -387.25000
104_Dry_r2_50     8   10   2   41.1994      -364.03108
104_Dry_r2_100    6   10   4   41.1994      -365.47702
104_wet_r2_50     8   10   6   41.1994      -423.59440
104_wet_r2_100    6   10   8   41.1994      -425.21718
xaxi
'CO_{2}'
yaxi
'H_{2}O'
xbound  3
-25
-21.284478
-21.84
ybound 3
-18.0
-13.9863
-14.4669
equ2 3
1 -1 -8.4482  -23.5148 -20 -15.0666 -13
1  0 -23.5148 -25      -20 -18 -15.0666
0  1 -15.0666 -25 -23.5148 -18 -13
text 8
-23.5 -10.3 40 'Calcite (104)'
-23.8 -16.5 20 'Stoichiometric (S)'
-23.4 -14.95 20 'S+1WL'
-23.6 -13.8 20 'S+3WL'
-24.6 -15.4 20 'R_{1}'
-25.5 -14.37 20 'R_{1}+1WL'
-21.0 -15.5 20 'R_{2}'
-21.4 -14.4 20 'R_{2}+1WL'
temp1
298  -21.83 -14.4669 10  10
temp2
1000 -23.63 -16.05  5  5
output
map104_300.ps
shiftx
-21.284478
shifty
-13.9863
stop

 calcite104