Example #1
0
void SurfPhase::setParameters(int n, doublereal* const c)
{
    if (n != 1) {
        throw CanteraError("SurfPhase::setParameters",
                           "Bad value for number of parameter");
    }
    setSiteDensity(c[0]);
}
Example #2
0
TEST(LatticeSolidPhase, fromScratch)
{
    auto base = make_shared<StoichSubstance>();
    base->setName("Li7Si3(S)");
    base->setDensity(1390.0);
    auto sLi7Si3 = make_shomate2_species("Li7Si3(S)", "Li:7 Si:3", li7si3_shomate_coeffs);
    base->addSpecies(sLi7Si3);
    base->initThermo();

    auto interstital = make_shared<LatticePhase>();
    interstital->setName("Li7Si3_Interstitial");
    auto sLii = make_const_cp_species("Li(i)", "Li:1", 298.15, 0, 2e4, 2e4);
    auto sVac = make_const_cp_species("V(i)", "", 298.15, 8.98e4, 0, 0);
    sLii->extra["molar_volume"] = 0.2;
    interstital->setSiteDensity(10.46344);
    interstital->addSpecies(sLii);
    interstital->addSpecies(sVac);
    interstital->initThermo();
    interstital->setMoleFractionsByName("Li(i):0.01 V(i):0.99");

    LatticeSolidPhase p;
    p.addLattice(base);
    p.addLattice(interstital);
    p.setLatticeStoichiometry(parseCompString("Li7Si3(S):1.0 Li7Si3_Interstitial:1.0"));
    p.initThermo();
    p.setState_TP(725, 10 * OneAtm);

    // Regression test based on modified version of Li7Si3_ls.xml
    EXPECT_NEAR(p.enthalpy_mass(), -2077821.9295456698, 1e-6);
    double mu_ref[] = {-4.62717474e+08, -4.64248485e+07, 1.16370186e+05};
    double vol_ref[] = {0.09557086, 0.2, 0.09557086};
    vector_fp mu(p.nSpecies());
    vector_fp vol(p.nSpecies());
    p.getChemPotentials(mu.data());
    p.getPartialMolarVolumes(vol.data());

    for (size_t k = 0; k < p.nSpecies(); k++) {
        EXPECT_NEAR(mu[k], mu_ref[k], 1e-7*fabs(mu_ref[k]));
        EXPECT_NEAR(vol[k], vol_ref[k], 1e-7);
    }
}