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a switch in chemical potential calculation #21
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Hi Eli, what is the value of |
Sorry, On Wed, Sep 9, 2015 at 11:01 PM, Richard Otis notifications@github.com
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Okay, I can reproduce your value. Can you tell me what Thermo-Calc's value for MU(Fe) is? |
POLY_3:s-c t=2000 x(fe)=.2 p=1e5 n=1
On Wed, Sep 9, 2015 at 11:03 PM, Richard Otis notifications@github.com
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The overall molar Gibbs energy I compute at 2000 K and X(Fe) = 0.2 is |
Thermo-calc gives: On Wed, Sep 9, 2015 at 11:23 PM, Richard Otis notifications@github.com
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As you suggested this looks like an error with sorting component names. If you change your condition to X(AL)=0.8, which should be equivalent, the chemical potentials are now the same as Thermo-Calc and the reported energy is |
Thanks Richard, On Wed, Sep 9, 2015 at 11:42 PM, Richard Otis notifications@github.com
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@broshe pycalphad 0.2.1 has been released, which includes a fix for this issue. By the way, these are exactly the kinds of bugs I'm looking to find, so please keep on reporting and I'll fix them as quickly as I can. |
Hi Richard, In both cases the installation failed. Thanks, On Thu, Sep 10, 2015 at 9:55 PM, Richard Otis notifications@github.com
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I calculated the chemical potential in of Fe in Al-Fe liquid.
Here is the code:
db = Database('alfe_sei.TDB')
data = equilibrium(db, ['FE', 'AL'], 'LIQUID', {v.X('FE'): .2, v.T: Trange, v.P: 1e5},verbose=False)
muFe=data['MU'].sel( component='FE').data[0][0][0]
print('Mu(Fe)=',muFe)
The output is
MuFe=-133484.35563831546
Now, this is not what I got from thermo-calc with the same calculation.
Interestingly, the value of -133484.356 is the chemical potential of Al for the same conditions.
So, perhaps pycalphad somehow switched between the two potentials.
Best regards,
Eli
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