I’m working with Co-Cr-Fe-Mn-Ni high entropy system. I would like to obtain the data concerning enthalpy of mixing in individual binary subsystems (e.g. Fe-Cr, Co-Cr, Mn-Ni…) using graphical mode of the software.
What settings should I use in order to manage that? For sure, in ‘system definer’ in ‘components’ I need to uncheck the boxes ‘SER’ and select one of the possible phases (probably LIQUID in order to compute the high temperature equilibrium?).
I guess also that one axis calculation must be done (stepping in composition from first element to the another) and ‘enthalpy’ should be selected as Y-axis variable in plot renderer. Am I right? If so, sholud I uncheck the 'SER' box in plot renderer window?
Is there anyone who can help me?
Hello,
You have to suspend the phase that are not of interest, only keeping the one you want to assess, for example FCC_A1. Then, uncheck SER and choose in "system" the same phase (i.e. FCC_A1) to have zero mixing enthalpy at both apex of the calculation.
I prefer to use the console mode.
Here is the example of a TCM file for the FCC_A1 in Cr-Fe at 298.15 K.
I hope this could help.
Regards
go database_retrieval
switch_database
user
Database.tdb $$ The name of your database if it is a user one
define-system Cr Fe
get
go poly
change-status phase *=SUS,
change-status phase FCC_A1=ENT 0
set-reference-state cr fcc_a1 * 1e5
set-reference-state fe fcc_a1 * 1e5
$$ comment : this command "ADVANCED_OPTION GLOBAL N ," avoids the demixing in case of a positive mixing enthalpy (repulsive interactions).
ADVANCED_OPTION GLOBAL N ,
set-condition T=298.15 n=1 p=1e5 x(fe)=.6
compute-equilibrium
set-condition T=298.15 n=1 p=1e5 x(fe)=.2
compute-equilibrium
set-axis-variable 1 x(fe) 0 1 ,
step ,
post
s-d-a x m-f fe
s-d-a y HMR(FCC_A1)
s-s-s x n 0 1
s-s-s y n -20000 20000
plot ,
set-inter
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