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Activity-compositionrelationshipsback
Intheapplicationofequilibriumthermodynamics,thestartingpointisthe“equilibrium
relationship”:therelationshipforabalancedchemicalreactionbetween-members
ofphasesthatareinequilibriumwitheachother:
0=∆Go+RTlnK(1)
inwhich∆GoistheGibbsenergyofthereactionbetweenthepureend-membersinthe
samestructureasthephasesinwhichtheyoccur,Kistheequilibriumconstant,reflecting
theway-membersmixintheirrespectivephasesasgivenbytheiractivities,ak,
Tistemperature,andRisthegasconstant.
Theactivity-composition(a-x)relationshipsofthephasesofinterestarewhatisre-
quiredincalculatingtheequilibriumconstant,K,in(1).Giventhatusingthermocalc
involvesyou(orawizard)codingthealgebraicformoftheactivity-composition(a-x)
relationshipsofthephasesofinterestintothedatafilethatthermocalcuses,thie
ofthingsishardtoignore.Howeveryoumaybeabletogetawaywithnotgettingontop
ofthisifyouarehappytousedatafilescodedbyothers.
Theformulationofa-xrelationships
Theformulationofa-xrelationshipsinvolvessomesubtleconcerns,andisnotsimplya
matterofdecidingwhatmodeltousetoexpressnon-ideality.Thetjbh/rpapproachcan
besummarisedasfollows:
•a-xrelationshipsin“real”phasesareeffectivelyimpossibletomodeltheoretically,
probablybeingdominatedbystrainonthescaleofadjacentsites.Sotheapproach
usedhastobeempiricaltoanimportantextent.
•Activitiesareconventionallydividedintoanidealmixingpart(theidealmixing
activity,orthermodynamicmolefraction),andanon-idealmixingpart(theactiv-
itycoefficient).Thefirst,strictly,relatestotheprobl
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