Now showing items 1-7 of 7
SiC-AlN, SiC-GaN and SiC-InN: wurtzite-structure quasibinary systems
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
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
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?
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
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
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
First principles phase diagram calculations were performed for the wurtzite-structure quasibinary systems AlN–GaN, GaN–InN, and AlN–InN.