diff --git a/test_problems/VCSnonideal/LatticeSolid_LiSi/Li_Liquid.xml b/test_problems/VCSnonideal/LatticeSolid_LiSi/Li_Liquid.xml new file mode 100644 index 000000000..a5f99266c --- /dev/null +++ b/test_problems/VCSnonideal/LatticeSolid_LiSi/Li_Liquid.xml @@ -0,0 +1,48 @@ + + + + + + + Li + + Li(L) + + 0.48 + + + + + + + + + + + + Li:1 + + + + + 0.536504, -1.04279e-4, 3.84825e-9, -5.2853e-12 + + + + + + + 26.3072, 30.4657, -69.1692, 44.1951, 0.0776, -6.0337, 59.8106 + + + + + 22.6832, 10.476, -6.5428, 1.3255, 0.8783, -2.0426, 62.8859 + + + + + + + + diff --git a/test_problems/VCSnonideal/LatticeSolid_LiSi/latsol.cpp b/test_problems/VCSnonideal/LatticeSolid_LiSi/latsol.cpp index 3a2989ae0..513665dff 100644 --- a/test_problems/VCSnonideal/LatticeSolid_LiSi/latsol.cpp +++ b/test_problems/VCSnonideal/LatticeSolid_LiSi/latsol.cpp @@ -16,7 +16,8 @@ void testProblem() // Create the phases std::auto_ptr LiSi_solid(newPhase("Li7Si3_ls.xml", - "Li7Si3_and_Interstitials(S)")); + "Li7Si3_and_Interstitials(S)")); + std::auto_ptr Li_liq(newPhase("Li_Liquid.xml", "Li(L)")); FixedChemPotSSTP LiFixed("Li", -2.3E7); MargulesVPSSTP salt(1); @@ -33,15 +34,16 @@ void testProblem() LiFixed.setState_TP(T, OneAtm); - double um; - LiFixed.getChemPotentials(&um); - printf(" chem pot = %g\n", um); + double um[20]; + LiFixed.getChemPotentials(um); + printf(" chem pot = %g\n", um[0]); double volts = 1.635; // has some Fe in it // test suite double dg_corr = - volts * Faraday; printf("dg_corr = %g\n", dg_corr); - double um_li_chempot = um + dg_corr; + Li_liq->getChemPotentials(um); + double um_li_chempot = um[0] + dg_corr; printf("um_li_chempot = %g\n", um_li_chempot); LiFixed.setChemicalPotential(um_li_chempot); diff --git a/test_problems/VCSnonideal/LatticeSolid_LiSi/output_blessed.txt b/test_problems/VCSnonideal/LatticeSolid_LiSi/output_blessed.txt index e4a2af2b6..896bf760e 100644 --- a/test_problems/VCSnonideal/LatticeSolid_LiSi/output_blessed.txt +++ b/test_problems/VCSnonideal/LatticeSolid_LiSi/output_blessed.txt @@ -174,8 +174,8 @@ VCS CALCULATION METHOD --- KCl(L) 3.000000E+00 3.000000E+00 -9.603612E+01 -9.603612E+01 --- Li7Si3(S) 5.000000E-01 5.000000E-01 -8.152370E+01 -8.152370E+01 --- V(i) 4.995000E-01 5.000000E-01 -6.768711E-01 -6.758706E-01 - --- Li(i) 0 5.000000E-04 1.396371E-13 -1.052910E+01 -3.252793E+01 2.199883E+01 -1.000361E-03 - --- Norms of Delta G(): 2.199883E+01 1.000361E-03 + --- Li(i) 0 5.000000E-04 1.396324E-13 -1.052910E+01 -3.252796E+01 2.199886E+01 -1.000381E-03 + --- Norms of Delta G(): 2.199886E+01 1.000381E-03 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- MoltenSalt_electrolyte = 1.0000000E+01 @@ -197,8 +197,8 @@ VCS CALCULATION METHOD --- KCl(L) 3.000000E+00 3.000000E+00 -9.603612E+01 -9.603612E+01 --- Li7Si3(S) 5.000000E-01 5.000000E-01 -8.152370E+01 -8.152370E+01 --- V(i) 5.000000E-01 5.000000E-01 -6.758706E-01 -6.758706E-01 - --- Li(i) 0 1.396371E-13 1.397769E-13 -3.252793E+01 -3.252693E+01 -1.000361E-03 -1.665335E-15 - --- Norms of Delta G(): 1.000361E-03 1.665335E-15 + --- Li(i) 0 1.396324E-13 1.397722E-13 -3.252796E+01 -3.252696E+01 -1.000381E-03 0.000000E+00 + --- Norms of Delta G(): 1.000381E-03 0.000000E+00 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- MoltenSalt_electrolyte = 1.0000000E+01