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Now showing items 1-7 of 7

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

(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 ...

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

(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. ...

#### NaCl–KCl: The role of excess vibrational entropy

(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 ...

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

(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 ...

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

(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

(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

(2013-01-31)

First principles phase diagram calculations were performed for the wurtzite-structure quasibinary systems AlN–GaN, GaN–InN, and AlN–InN.