Browsing First Principles Phase Stability (FPPS) Files by Issue Date
Now showing items 120 of 29

GeTePbTe PbSPbTe PbSePbS PbTePbSe PbTeSnTe SnTeGeTe mixing and coherency strain energies
(20121015)Nanostructures formed by phase separation improve the thermoelectric figure of merit in lead chalcogenide semiconductor alloys, with coherent nanostructures giving larger improvements than incoherent nanostructures. However, ... 
Au Replication data tensile deformation gold nanowire
(20130131)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 ... 
AlN–GaN; GaN–InN; AlN–InN
(20130131)First principles phase diagram calculations were performed for the wurtzitestructure quasibinary systems AlN–GaN, GaN–InN, and AlN–InN. 
HfOx First principles phase diagram calculations for the octahedralinterstitial system
(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, ... 
CaCO3MgCO3 CdCO3–MgCO Subsolidus phase diagrams
(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 ... 
TiO2: On the possibility of ferromagnetism
(20130408)To see if ferromagnetism can occur in Cdoped anatase TiO2, we performed firstprinciples calculations for a number of Cdoped structures in which C atoms substitute O atoms. Our study shows that each C has spinpolarized ... 
SiCAlN, SiCGaN and SiCInN: wurtzitestructure quasibinary systems
(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 ... 
PbTiO3: Dipole moment of a PbO vacancy pair
(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. ... 
ZrOX
(20130408) 
NaCl–KCl: The role of excess vibrational entropy
(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?
(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 ... 
ZrSiO4HfSiO4
(20130509)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 ... 
TiOM interaction between oxygen and metal (M) substitution in titanium for oxygen diffusion change
(20130528)We calculate firstprinciples interaction energies between substitutional solutes and oxygen interstitials in αtitanium and predict the effect of solutes on oxygen diffusion from those interactions. Interaction between ... 
Electronic structures of long periodic stacking order structures in Mg: A firstprinciples study
(20140808)Long period stacking order (LPSO) structures, such as 6H, 10H, 14H, 18R and 24R, play significant roles in enhancing the mechanical properties of Mg alloys and have been largely investigated separately. In the present ... 
Elemental vacancy diffusion for fcc and hcp structures
(20140808)This work demonstrates how databases of diffusionrelated properties can be developed from highthroughput ab initio calculations. The formation and migration energies for vacancies of all adequately stable pure elements ... 
LiNiMnCoTiO Voltage Profile
(20140811)The performance enhancements associated with Ti substitution of Co in the layered cathode material Li1(NixMnxCo12x)O2 were investigated using density functional theory calculations. Examining the structural and electronic ... 
Np incorporation into metal organic frameworks
(20140811)