Browsing First Principles Phase Stability (FPPS) Files by Author "Burton, Benjamin P."
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AlN–GaN; GaN–InN; AlN–InN
Burton, Benjamin P. (20130131)First principles phase diagram calculations were performed for the wurtzitestructure quasibinary systems AlN–GaN, GaN–InN, and AlN–InN. 
CaCO3MgCO3 CdCO3–MgCO Subsolidus phase diagrams
Burton, Benjamin P. (20130403)Planewave pseudopotential calculations of supercell total energies were used as bases for firstprinciples calculations of the CaCO3–MgCO3 and CdCO3–MgCO3 phase diagrams. Calculated phase diagrams are in qualitative to ... 
HfOx First principles phase diagram calculations for the octahedralinterstitial system
Burton, Benjamin P. (20130403)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, ... 
NaCl–KCl: The role of excess vibrational entropy
Burton, Benjamin P. (20130408)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 ... 
NaNbO3–KNbO3: Can spinodal decomposition generate relaxor ferroelectricity?
Burton, Benjamin P. (20130408)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 ... 
PbTiO3: Dipole moment of a PbO vacancy pair
Burton, Benjamin P. (20130408)The polarization of a nearestneighbor (nn) PbO vacancy pair [(VPbVO)nn] in PbTiO3 is calculated, using the modern theory of polarization, implemented in the densityfunctionaltheory ultrasoft pseudopotential formalism. ... 
SiCAlN, SiCGaN and SiCInN: wurtzitestructure quasibinary systems
Burton, Benjamin P. (20130408)The clusterexpansion method was used to perform first principles phase diagram calculations for the wurtzitestructure quasibinary systems (SiC)1X(AlN)X, (SiC)1X (GaN)X and (SiC)1X(InN)X; and to model variations of ...