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CaCO3-MgCO3 and CdCO3-MgCO3
(2014-11-20)
Planewave pseudopotential calculations of supercell total energies were used as bases for firstprinciples calculations of the CaCO3–MgCO3 and CdCO3–MgCO3 phase diagrams. Calculated phase diagrams are in qualitative to ...
First principles phase diagram calculations for the wurtzite-structure systems AlN-GaN, GaN-InN, and AlN-InN
(2014-11-20)
First principles phase diagram calculations were performed for the wurtzite-structure quasibinary systems AlN–GaN, GaN–InN, and AlN–InN. Cluster expansion Hamiltonians that excluded, and included, excess vibrational ...
NaCl-KCl
First principles phase diagram calculations were performed for the system NaCl-KCl. Planewave
pseudopotential calculations of formation energies were used as a basis for fitting cluster expansion
Hamiltonians, both with- ...
TiO_X
(2014-09-29)
First principles based phase diagram calculations were performed for the hexagonal closest packed
octahedral-interstitial solid solution system aTiOX, or aTi½ 1 XOX ([ ]¼Vacancy; 0rXr1=2), by the
cluster expansion (CE) ...