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Fix a few minor issues with parabolic potential #78

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Dec 9, 2024
+10 −32
Merged

Fix a few minor issues with parabolic potential #78

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40 changes: 9 additions & 31 deletions src/ParabolicFreeEnergyFunctionsBinaryThreePhase.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -230,10 +230,6 @@ int ParabolicFreeEnergyFunctionsBinaryThreePhase::computePhaseConcentrations(
= { { aA_[0], aA_[1] }, { bA_[0], bA_[1] }, { cA_[0], cA_[1] } };
double coeffB[3][2]
= { { aB_[0], aB_[1] }, { bB_[0], bB_[1] }, { cB_[0], cB_[1] } };
std::cout << " aB_[0]=" << aB_[0] << std::endl;
std::cout << " aB_[1]=" << aB_[1] << std::endl;
std::cout << " cB_[0]=" << cB_[0] << std::endl;
std::cout << " cB_[1]=" << cB_[1] << std::endl;

ParabolicConcSolverBinaryThreePhase solver;
solver.setup(conc[0], hphi0, hphi1, hphi2, temperature - Tref_, coeffL,
Expand Down Expand Up @@ -307,39 +303,21 @@ void ParabolicFreeEnergyFunctionsBinaryThreePhase::printEnergyVsComposition(
const double temperature, std::ostream& os, const double cmin,
const double cmax, const int npts)
{
const double dc = (cmax - cmin) / (double)(npts - 1);
const double dc = (cmax - cmin) / (double)(npts - 1);
const double phil[3] = { 1., 0., 0. };
const double phia[3] = { 0., 1., 0. };
const double phib[3] = { 0., 0., 1. };

os << "#phi0=1" << std::endl;
os << "c, fL, fA, fB" << std::endl;
for (int i = 0; i < npts; i++)
{
const double conc = i * dc + cmin;

const double phi[3] = { 1., 0., 0. };
double el = fchem(phil, &conc, temperature);
double ea = fchem(phia, &conc, temperature);
double eb = fchem(phib, &conc, temperature);

double e = fchem(phi, &conc, temperature);
os << conc << "\t" << e << std::endl;
}
os << std::endl << std::endl;

os << "#phi1=1" << std::endl;
for (int i = 0; i < npts; i++)
{
const double conc = i * dc + cmin;

const double phi[3] = { 0., 1., 0. };
double e = fchem(phi, &conc, temperature);
os << conc << "\t" << e << std::endl;
}
os << std::endl << std::endl;

os << "#phi2=1" << std::endl;
for (int i = 0; i < npts; i++)
{
const double conc = i * dc + cmin;

const double phi[3] = { 0., 0., 1. };
double e = fchem(phi, &conc, temperature);
os << conc << "\t" << e << std::endl;
os << conc << ", " << el << ", " << ea << ", " << eb << std::endl;
}
}
}
2 changes: 1 addition & 1 deletion tests/testParabolicFreeEnergyBinaryThreePhase.cc
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Expand Up @@ -17,7 +17,7 @@ TEST_CASE("Parabolic conc solver binary three phase KKS, two-phase consistancy",
double coeffA[3][2] = { { 22130.9, -4.4354 }, { -10192.4, 2.6104 },
{ -10276.25, -8.7833 } };
double coeffB[3][2]
= { { 22090.9, -4.4330 }, { -9841.2, 2.4252 }, { -10439.2, -8.8977 } };
= { { 22090.9, -4.4330 }, { -9841.2, 2.4252 }, { -10430.25, -8.8977 } };
double coeffL[3][2]
= { { 17183.8, -3.9748 }, { -8659.95, 2.4447 }, { -10439.2, -9.6344 } };
const double Tref = 1500.;
Expand Down
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