Browsing by Author "Burton, Benjamin P."

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Browsing by Author "Burton, Benjamin P."

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  • Burton, Benjamin P.; van de Walle, Anton; Kattner, Ursula (2013-01-31)
    First principles phase diagram calculations were performed for the wurtzite-structure quasibinary systems AlN–GaN, GaN–InN, and AlN–InN.
  • Burton, Benjamin P.; van de Walle, A. (2013-04-03)
    Planewave pseudopotential calculations of supercell total energies were used as bases for first-principles calculations of the CaCO3–MgCO3 and CdCO3–MgCO3 phase diagrams. Calculated phase diagrams are in qualitative to ...
  • Burton, Benjamin P.; van de Walle, Axel (2013-04-03)
    The group IV hexagonal closest packed (hcp) suboxides MOX (M = Ti, Zr or Hf) all exhibit octahedral interstitial ordering of oxygen, O, and vacancies, in solid solutions of the form View the MathML source, 0≤X≤1/2. By far, ...
  • Burton, Benjamin P.; van de Walle, Axel (2013-04-08)
    First principles phase diagram calculations were performed for the system NaCl–KCl. Plane-wave pseudopotential calculations of formation energies were used as a basis for fitting cluster expansion Hamiltonians, both with ...
  • Burton, Benjamin P.; Nishimatsu, Takeshi (2013-04-08)
    First principles based phase diagram calculations were performed for the system (1−X) NaNbO3–(X) KNbO3. Plane wave pseudopotential calculations of formation energies were used as a basis for fitting a cluster expansion ...
  • Burton, Benjamin P.; Cockayne, Eric (2013-04-08)
    The polarization of a nearest-neighbor (nn) Pb-O vacancy pair [(VPb-VO)nn] in PbTiO3 is calculated, using the modern theory of polarization, implemented in the density-functional-theory ultrasoft pseudopotential formalism. ...
  • Burton, Benjamin P.; Demers, Steve; van de Walle, Axel (2013-04-08)
    The cluster-expansion method was used to perform first principles phase diagram calculations for the wurtzite-structure quasibinary systems (SiC)1-X(AlN)X, (SiC)1-X (GaN)X and (SiC)1-X(InN)X; and to model variations of ...