Browsing Computational File Repository by Author "NIST"

CaCO3-MgCO3 and CdCO3-MgCO3

Burton, Bejnamin P. (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 octahedral-interstitial system aTiOX, 0rXr1/2

Burton, Benjamin; van de Walle, Axel (2014-08-01)

First principles phase diagram calculations for the wurtzite-structure systems AlN-GaN, GaN-InN, and AlN-InN

Burton, Bejnamin P.; van de Walle, Axel; kattner, Ursula (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

Burton, Bejnamin P.; van de Walle, Axel

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

Burton, Bejnamin P.; van de Walle, Axel (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) ...

ZrSiO4-HfSiO4

Burton, Benjamin (2013-05-09)

ZrSiO4 and HfSiO4 are of considerable interest because of their low thermal expansions, thermal conductivities, and the optical properties of HfSiO4. In addition, silicate phases of both are studied as model radioactive ...