First Principles Phase Stability (FPPS) Files: Recent submissions

Now showing items 21-29 of 29

    • ZrO-X 

      Burton, Benjamin (2013-04-08)

    • PbTiO3: Dipole moment of a Pb-O vacancy pair 

      Burton, Benjamin P. (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. ...

    • SiC-AlN, SiC-GaN and SiC-InN: wurtzite-structure quasibinary systems 

      Burton, Benjamin P. (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 ...

    • NaNbO3–KNbO3: Can spinodal decomposition generate relaxor ferroelectricity? 

      Burton, Benjamin P. (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 ...

    • NaCl–KCl: The role of excess vibrational entropy 

      Burton, Benjamin P. (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 ...

    • Hf-Ox First principles phase diagram calculations for the octahedral-interstitial system 

      Burton, Benjamin P. (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, ...

    • CaCO3-MgCO3 CdCO3–MgCO Subsolidus phase diagrams 

      Burton, Benjamin P. (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 ...

    • AlN–GaN; GaN–InN; AlN–InN 

      Burton, Benjamin P. (2013-01-31)
      First principles phase diagram calculations were performed for the wurtzite-structure quasibinary systems AlN–GaN, GaN–InN, and AlN–InN.

    • Au Replication data tensile deformation gold nanowire 

      Tavazza, Francesca (2013-01-31)
      Under tensile deformation, Au nanowires (NWs) elongate to form single atom chains via a series of intermediate structural transformations. These intermediate structures are investigated using static density functional ...