Browsing Computational File Repository by Author "benjamin.burton@nist.gov"
Now showing items 1-14 of 14
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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. -
CaCO3-MgCO3 and CdCO3-MgCO3
Burton, Bejnamin P. (2014-11-20)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 ... -
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 ... -
First principles phase diagram calculations for the wurtzite-structure systems AlN-GaN, GaN-InN, and AlN-InN
Burton, Bejnamin P.; van de Walle, Axel; kattner, Ursula (2014-11-20)First principles phase diagram calculations were performed for the wurtzite-structure quasibinary systems AlN–GaN, GaN–InN, and AlN–InN. Cluster expansion Hamiltonians that excluded, and included, excess vibrational ... -
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, ... -
MoS2-MoTe2
Burton, Benjamin P; Singh, ArunimaA first principles phase diagram calculation, that included van der Waals interactions, was performed for the system (1-X)$\cdot$MoS$_{2}$-(X)$\cdot$MoTe$_{2}$. Surprisingly, the predicted phase diagram has at least ... -
NaCl-KCl
Burton, Bejnamin P.; van de Walle, AxelFirst 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- ... -
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 ... -
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 ... -
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 ... -
TiO_X
Burton, Bejnamin P.; van de Walle, Axel (2014-09-29)First principles based phase diagram calculations were performed for the hexagonal closest packed octahedral-interstitial solid solution system aTiOX, or aTi½ 1 XOX ([ ]¼Vacancy; 0rXr1=2), by the cluster expansion (CE) ... -
ZrO-X
Burton, Benjamin (2013-04-08) -
ZrSiO4-HfSiO4
Burton, Benjamin (2013-05-09)ZrSiO4 and HfSiO4 are of considerable interest because of their low thermal expansions, thermal conductivities, and the optical properties of HfSiO4. In addition, silicate phases of both are studied as model radioactive ...