doublereal Phase::elementalMassFraction(const size_t m) const
{
checkElementIndex(m);
doublereal Z_m = 0.0;
for (size_t k = 0; k != m_kk; ++k) {
Z_m += nAtoms(k, m) * atomicWeight(m) / molecularWeight(k)
* massFraction(k);
}
return Z_m;
}
doublereal Phase::elementalMoleFraction(const size_t m) const
{
checkElementIndex(m);
double denom = 0;
for (size_t k = 0; k < m_kk; k++) {
double atoms = 0;
for (size_t j = 0; j < nElements(); j++) {
atoms += nAtoms(k, j);
}
denom += atoms * moleFraction(k);
}
doublereal numerator = 0.0;
for (size_t k = 0; k != m_kk; ++k) {
numerator += nAtoms(k, m) * moleFraction(k);
}
return numerator / denom;
}
string Phase::elementName(size_t m) const
{
checkElementIndex(m);
return m_elementNames[m];
}
doublereal Phase::nAtoms(size_t k, size_t m) const
{
checkElementIndex(m);
checkSpeciesIndex(k);
return m_speciesComp[m_mm * k + m];
}
doublereal Phase::entropyElement298(size_t m) const
{
checkElementIndex(m);
return m_entropy298[m];
}
