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Sorting elements in Redlich-Kister interaction parameters #17

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richardotis opened this Issue Jul 21, 2015 · 1 comment

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richardotis commented Jul 21, 2015

It seems that most (all?) CALPHAD software out there is alphabetically sorting the components listed in binary (and higher-order?) interaction parameters. What this means is that, e.g., G(LIQUID,C,W;1) == G(LIQUID,W,C;1) even though they theoretically differ by a sign when the order parameter is odd (1 in this case). I haven't been able to find this documented anywhere but it has an impact on pycalphad's ability to reproduce results from the literature, e.g. the W-C diagram from Gustafson 1986, and I'm sure there are many others.

@richardotis richardotis added the bug label Jul 21, 2015

@richardotis richardotis self-assigned this Jul 21, 2015

@richardotis richardotis added this to the 0.2 milestone Jul 21, 2015

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zhongjingjogy commented Oct 20, 2015

Yes, it does. I manage to verify whether a self-constructed expression carries the same result result as Thermo-Calc(version p).. It comes out that the site-fraction or mole fraction in the odd order relich-kister should be placed in alphabetical order, or the difference would be larger.

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