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    TAR

    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 ...
    TAR

    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- ...
    TAR

    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) ...

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    Author
    Burton, Bejnamin P. (3)
    van de Walle, Axel (3)
    kattner, Ursula (1)SubjectAlN-GaN; GaN-InN; AlN-InN; First Principles Phase Diagram Calculation; Excess vibrational entropy (1)NaCl-KCl, First Principles Phase Diagram Calculation, Excess vibrational entropy (1)TiO_X, First Principles Phase Diagram Calculation, Devils' Staircase (1)... View MoreDate Issued2014 (2)

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