Changeset 454

Timestamp:

03/20/2009 08:47:22 AM (3 years ago)

Author:

powell

Message:

New square interaction parameters.

Location:

trunk/matml/src/ternary

Files:

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

trunk/matml/src/ternary/freenergy.c

@@ -73 +73 @@
     + eparams->Omega123*C1*C2*C3;
 
+  /* This also includes "square" terms. */
+  ret += eparams->Omega234*C2*C3*(1.-C2) + eparams->Omega235*C2*C3*(1.-C3) +
+    eparams->Omega245*C2*(1.-C2)*(1.-C3) + eparams->Omega345*C3*(1.-C2)*(1.-C3)
+    + eparams->Omega2345*C2*C3*(1.-C2)*(1.-C3);
+
+  /* And this folds in the Gaussians +*/
   for (i=0; i<eparams->n_gauss; i++)
     ret += (eparams->gauss) [i].G *
@@ -136 +142 @@
     + eparams->Omega123*(C1-C2)*C3;
 
+  ret += eparams->Omega234*C3*(1.-2.*C2) + eparams->Omega235*C3*(1.-C3)
+    + eparams->Omega245*(1.-2.*C2)*(1.-C3) - eparams->Omega345*C3*(1.-C3)
+    + eparams->Omega2345*C3*(1.-2.*C2)*(1.-C3);
+
   for (i=0; i<eparams->n_gauss; i++)
     ret -= 2. * (eparams->gauss) [i].G * (C2-(eparams->gauss) [i].C2)
@@ -193 +203 @@
     + eparams->Omega123*(C1-C3)*C2;
 
+  ret += eparams->Omega234*C2*(1.-C2) + eparams->Omega235*C2*(1.-2.*C3)
+    - eparams->Omega245*C2*(1.-C2) + eparams->Omega345*(1.-C2)*(1.-2.*C3)
+    + eparams->Omega2345*C2*(1.-C2)*(1.-2.*C3);
+
   for (i=0; i<eparams->n_gauss; i++)
     ret -= 2. * (eparams->gauss) [i].G * (C3-(eparams->gauss) [i].C3)
@@ -248 +262 @@
                   + ((C2>=1.) ? LOCAL_INFINITY : eparams->S4/(1.-C2)))
     - eparams->Omega12*2 - eparams->Omega123*2*C3;
+
+  ret += - eparams->Omega234*C3*2. - eparams->Omega245*2.*(1.-C3);
+    - eparams->Omega2345*2.*C3*(1.-C3);
+
 
   for (i=0; i<eparams->n_gauss; i++)
@@ -307 +325 @@
     - eparams->Omega13*2 - eparams->Omega123*2*C2;
 
+  ret += - eparams->Omega235*C2*2. - eparams->Omega345*(1.-C2)*2.
+    - eparams->Omega2345*2.*C2*(1.-C2);
+
   for (i=0; i<eparams->n_gauss; i++)
     ret += 2. * (eparams->gauss) [i].G
@@ -363 +384 @@
     - eparams->Omega12 - eparams->Omega13 + eparams->Omega23
     + eparams->Omega123*(2*C1-1);
+
+  ret += eparams->Omega234*(1.-2.*C2) + eparams->Omega235*(1.-2.*C3)
+    - eparams->Omega245*(1.-2.*C2) - eparams->Omega345*(1.-2.*C3)
+    + eparams->Omega2345*(1.-2.*C2)*(1.-2.*C3);
 
   for (i=0; i<eparams->n_gauss; i++)

trunk/matml/src/ternary/square.c

@@ -38 +38 @@
   energy_gaussian species = { "Species 0.8 0.8", .8, .8, -.2, .1, 2. };
   energy_params /* Solid, liquid */
-    eparams0 = {"Solid", 1.,1., 0.,-.1,-.2, -1.,-1.1,-1.2, 0.,1.,1.,1.,1., -.5,2.,.2, 0., &species,1},
-    eparams1 = {"Liquid", 1.,1., .3,.1,-.1, -2.2,-2.,-1.8, 0.,1.,.67,1.,2., -.3,-.4,-.1, -.5, NULL,0},
+    eparams0 = {"Solid", 1.,1., 0.,-.1,-.2, -1.,-1.1,-1.2, 0.,1.,1.,1.,1.,
+                -.5,2.,.2, 0.,-.1,-.2,.1,.2,-.1, &species,1},
+    eparams1 = {"Liquid", 1.,1., .3,.1,-.1, -2.2,-2.,-1.8, 0.,1.,.67,1.,2.,
+                -.3,-.4,-.1, 0.,-.1,-.15,-.05,0.,.3, NULL,0},
       allparams[2] = {eparams0, eparams1};
 

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.,.5,.2,0.,0., -.5,2.,.2, 0., NULL,0},
-    eparams1 = {"Liquid", 1.,1., .3,.1,-.1, -2.2,-2.,-1.8, 1.,1.,.67,0.,0., -.3,-.4,-.1, -.5, NULL,0},
+    eparams0 = {"Solid", 1.,1., 0.,-.1,-.2, -1.,-1.1,-1.2, 1.,.5,.2,0.,0.,
+                -.5,2.,.2, 0.,0.,0.,0.,0.,0., NULL,0},
+    eparams1 = {"Liquid", 1.,1., .3,.1,-.1, -2.2,-2.,-1.8, 1.,1.,.67,0.,0.,
+                -.3,-.4,-.1, -.5,0.,0.,0.,0.,0., NULL,0},
       allparams[2] = {eparams0, eparams1};
 

trunk/matml/src/ternary/ternary.h

@@ -105 +105 @@
   double Omega23;  /*+ Species 2-3 regular solution interaction parameter +*/
   double Omega123; /*+ Species 1-2-3 regular solution interaction parameter +*/
+  double Omega234; /*+ Species 2-3-4 regular solution interaction parameter +*/
+  double Omega235; /*+ Species 2-3-5 regular solution interaction parameter +*/
+  double Omega245; /*+ Species 2-4-5 regular solution interaction parameter +*/
+  double Omega345; /*+ Species 3-4-5 regular solution interaction parameter +*/
+  double Omega2345;/*+ Species 2-3-4-5 regular solution interaction parameter+*/
   energy_gaussian *gauss; /*+ Array of Gaussian energy parameter structs +*/
   int n_gauss;     /*+ Number of Gaussian energy terms +*/