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[Test] Fix VCS-LiSi to match the original from extendedCXXTestSuite

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This commit is contained in:
Ray Speth 2013-04-24 21:47:33 +00:00
parent e1702e74a8
commit 8e9f6fcfe6
3 changed files with 59 additions and 9 deletions
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48
test_problems/VCSnonideal/LatticeSolid_LiSi/Li_Liquid.xml Normal file
View file

@ -0,0 +1,48 @@
<?xml version="1.0"?>
<ctml>
<validate reactions="yes" species="yes"/>
<!-- phase Li(L) -->
<phase dim="3" id="Li(L)">
<elementArray datasrc="elements.xml">
Li
</elementArray>
<speciesArray datasrc="#species_Li(L)"> Li(L) </speciesArray>
<thermo model="StoichSubstance">
<density> 0.48 </density>
</thermo>
<transport model="None"/>
<kinetics model="none"/>
</phase>
<!-- species definitions -->
<speciesData id="species_Li(L)">
<!-- species Li(L) -->
<!-- melting temperature = 180.5 C -->
<species name="Li(L)">
<atomArray> Li:1 </atomArray>
<standardState model="density_temperature_polynomial">
<!-- density from Goodfellows. Metals, Alloys, Compounds, Ceramcs, Polymers, Composites. Catalogue 1993/1994 -->
<density units="g/cm3">
<floatArray size="4">
0.536504, -1.04279e-4, 3.84825e-9, -5.2853e-12
</floatArray>
</density>
</standardState>
<thermo>
<Shomate Pref="1 bar" Tmax="700" Tmin="298">
<floatArray size="7">
26.3072, 30.4657, -69.1692, 44.1951, 0.0776, -6.0337, 59.8106
</floatArray>
</Shomate>
<Shomate Pref="1 bar" Tmax="3000" Tmin="700">
<floatArray size="7">
22.6832, 10.476, -6.5428, 1.3255, 0.8783, -2.0426, 62.8859
</floatArray>
</Shomate>
</thermo>
</species>
</speciesData>
</ctml>

12
test_problems/VCSnonideal/LatticeSolid_LiSi/latsol.cpp
View file

@ -16,7 +16,8 @@ void testProblem()
// Create the phases
std::auto_ptr<ThermoPhase> LiSi_solid(newPhase("Li7Si3_ls.xml",
"Li7Si3_and_Interstitials(S)"));
"Li7Si3_and_Interstitials(S)"));
std::auto_ptr<ThermoPhase> 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);

8
test_problems/VCSnonideal/LatticeSolid_LiSi/output_blessed.txt
View file

@ -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