Browsing Computational File Repository by Author "Burton, Bejnamin P."

Now showing items 1-4 of 4

    • 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 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) ...