Changeset 439 for trunk/matml/src

Timestamp:

03/16/2009 05:38:15 PM (3 years ago)

Author:

powell

Message:

New "square" free energy parameters and terms, changed M* to S*.

Location:

trunk/matml/src/ternary

Files:

• ChangeLog (modified) (1 diff)
• freenergy.c (modified) (6 diffs)
• ternary.c (modified) (1 diff)
• ternary.h (modified) (1 diff)

trunk/matml/src/ternary/ChangeLog

@@ -11 +11 @@
   * Added WITH_DERIVATIVES and NO_INFINITY options to free energies().
   * Added spinodal.c with calc_spinodal function returning a phase_boundary.
+  * New "square" free energy parameters for pseudo-square representation.
 
  --

trunk/matml/src/ternary/freenergy.c

@@ -63 +63 @@
     +*/
   return G1 + (G2-G1)*C2 + (G3-G1)*C3
-    + eparams->R*T*(((C1<=0.) ? 0. : C1/eparams->M1*log(C1))
-                    + ((C2<=0.) ? 0. : C2/eparams->M2*log(C2))
-                    + ((C3<=0.) ? 0. : C3/eparams->M3*log(C3)))
+    + eparams->R*T*(  ((C1<=0.) ? 0. : eparams->S1*C1*log(C1))
+                    + ((C2<=0.) ? 0. : eparams->S2*C2*log(C2))
+                    + ((C3<=0.) ? 0. : eparams->S3*C3*log(C3))
+                    + ((C2>=1.) ? 0. : eparams->S4*(1.-C2)*log(1.-C2))
+                    + ((C3>=1.) ? 0. : eparams->S5*(1.-C3)*log(1.-C3)))
     + eparams->Omega12*C1*C2 + eparams->Omega13*C1*C3 + eparams->Omega23*C2*C3
     + eparams->Omega123*C1*C2*C3;
@@ -114 +116 @@
     +*/
   return G2-G1
-    + eparams->R*T*(((C2+C3>=1) ? LOCAL_INFINITY : (-log(C1)-1)/eparams->M1)
+    + eparams->R*T*(((C2+C3>=1) ? LOCAL_INFINITY : eparams->S1*(-log(C1)-1))
                     + ((C2<=0.) ? LOCAL_NEGATIVE_INFINITY :
-                       (log(C2)+1)/eparams->M2))
+                       eparams->S2*(log(C2)+1))
+                    + ((C2>=1.) ? LOCAL_INFINITY :
+                       eparams->S4*(-1.-log(1.-C2))))
     + eparams->Omega12*(C1-C2) - eparams->Omega13*C3 + eparams->Omega23*C3
     + eparams->Omega123*(C1-C2)*C3;
@@ -158 +162 @@
 {
   return G3-G1
-    + eparams->R*T*(((C2+C3>=1) ? LOCAL_INFINITY : (-log(C1)-1)/eparams->M1)
+    + eparams->R*T*(((C2+C3>=1) ? LOCAL_INFINITY : eparams->S1*(-log(C1)-1))
                     + ((C3<=0.) ? LOCAL_NEGATIVE_INFINITY :
-                       (log(C3)+1)/eparams->M3))
+                       eparams->S3*(log(C3)+1))
+                    + ((C3>=1.) ? LOCAL_INFINITY :
+                       eparams->S5*(-1.-log(1.-C3))))
     - eparams->Omega12*C2 + eparams->Omega13*(C1-C3) + eparams->Omega23*C2
     + eparams->Omega123*(C1-C3)*C2;
@@ -204 +210 @@
 {
   return
-    eparams->R*T*(((C2+C3>=1) ? LOCAL_INFINITY : 1./C1/eparams->M1)
-                  + ((C2<=0.) ? LOCAL_INFINITY : 1./C2/eparams->M2))
+    eparams->R*T*(((C2+C3>=1) ? LOCAL_INFINITY : eparams->S1/C1)
+                  + ((C2<=0.) ? LOCAL_INFINITY : eparams->S2/C2)
+                  + ((C2>=1.) ? LOCAL_INFINITY :
+                     eparams->S4/(1.-C2)))
     - eparams->Omega12*2 - eparams->Omega123*2*C3;
 }
@@ -248 +256 @@
 {
   return
-    eparams->R*T*(((C2+C3>=1) ? LOCAL_INFINITY : 1./C1/eparams->M1)
-                  + ((C3<=0.) ? LOCAL_INFINITY : 1./C3/eparams->M3))
+    eparams->R*T*(((C2+C3>=1) ? LOCAL_INFINITY : eparams->S1/C1)
+                  + ((C3<=0.) ? LOCAL_INFINITY : eparams->S3/C3)
+                  + ((C3>=1.) ? LOCAL_INFINITY :
+                     eparams->S5/(1.-C3)))
     - eparams->Omega13*2 - eparams->Omega123*2*C2;
 }
@@ -292 +302 @@
 {
   return
-    eparams->R*T*((C2+C3>=1) ? LOCAL_INFINITY : 1./C1/eparams->M1)
+    eparams->R*T*((C2+C3>=1) ? LOCAL_INFINITY : eparams->S1/C1)
     - eparams->Omega12 - eparams->Omega13 + eparams->Omega23
     + eparams->Omega123*(2*C1-1);

trunk/matml/src/ternary/ternary.c

@@ -37 +37 @@
   /* eparams: R,T0, G1@T0,G2,G3, C1,C2,C3, M1,M2,M3, O12,O13,O23,O123 */
   energy_params /* Solid, liquid */
-    eparams0 = {"Solid", 1.,1., 0.,-.1,-.2, -1.,-1.1,-1.2, 1.,2.,5., -.5,2.,.2, 0.},
-    eparams1 = {"Liquid", 1.,1., .3,.1,-.1, -2.2,-2.,-1.8, 1.,1.,1.5, -.3,-.4,-.1, -.5},
+    eparams0 = {"Solid", 1.,1., 0.,-.1,-.2, -1.,-1.1,-1.2, 1.,.5,.2,0.,0., -.5,2.,.2, 0.},
+    eparams1 = {"Liquid", 1.,1., .3,.1,-.1, -2.2,-2.,-1.8, 1.,1.,.67,0.,0., -.3,-.4,-.1, -.5},
       allparams[2] = {eparams0, eparams1};
 

trunk/matml/src/ternary/ternary.h

@@ -87 +87 @@
   double G2_C;     /*+ Species 2 heat capacity +*/
   double G3_C;     /*+ Species 3 heat capacity +*/
-  double M1;       /*+ Species 1 Flory-Huggins relative molar volume +*/
-  double M2;       /*+ Species 2 Flory-Huggins relative molar volume +*/
-  double M3;       /*+ Species 3 Flory-Huggins relative molar volume +*/
+  double S1;       /*+ Species 1 entropy coefficient (inverse Flory-Huggins relative molar volume) +*/
+  double S2;       /*+ Species 2 entropy coefficient +*/
+  double S3;       /*+ Species 3 entropy coefficient +*/
+  double S4;       /*+ 1-C2 entropy coefficient for square system +*/
+  double S5;       /*+ 1-C3 entropy coefficient for square system +*/
   double Omega12;  /*+ Species 1-2 regular solution interaction parameter +*/
   double Omega13;  /*+ Species 1-3 regular solution interaction parameter +*/