Browsing Computational File Repository by Title
Now showing items 92-111 of 150
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Na-Doped Pb(S,Se,Te) CALPHAD Assessment
(2018-08-02)The PbX (X=S,Se,Te) system has been thermodynamically assessed. The individual binaries of the PbX system have been assessed using a two-sublattice model to describe the intrinsic carriers of the system. The 2SL model has ... -
NaCl-KCl
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- ... -
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 ... -
Ni-Pb-Sb Experimental investigation and thermodynamic prediction
(2013-04-01)The phase diagram of the ternary Ni–Pb–Sb system was investigated experimentally by differential scanning calorimetry (DSC) and scanning electron microscopy (SEM) with energy dispersive spectrometry (EDS) methods, and ... -
NIST Ni-based diffusion mobility database
The NIST Ni-based diffusion mobility database was originally constructed for the fcc phase of the Ni–Al–Co–Cr–Hf–Mo–Re–Ta–Ti–W system. Diffusion data in various constituent binary systems were assessed to establish a ... -
Np incorporation into metal organic frameworks
(2014-08-11) -
An optimized diffusion database for the disordered and ordered bcc phases in the binary Fe–Ti system
An assessed mobility database for the disordered A2-bcc and ordered bcc-B2 phases in the binary Fe–Ti system has been constructed using the model of Helander and Ågren [T. Helander, J. Ågren, A phenomenological treatment ... -
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. ... -
Pd–S Thermodynamic modeling
(2013-03-29)Sulfur poisoning of PdCu membrane alloys has promoted new alloy development that requires quantitative understanding of the thermodynamics of the Pd–Cu–S system. This study attempts to develop a self-consistent thermodynamic ... -
Phase Field Benchmark 7a - FiPy with explicit double-well
(2018-03-13) -
Phase stability and thermodynamic modeling of the Re–Ti system supplemented by first-principles calculations
A new thermodynamic description of the Re–Ti binary system has been developed by complimenting the CALPHAD modeling technique with first-principles calculations based on density functional theory. Finite temperature ... -
RbBr–TbBr3 Thermodynamic investigation
(2013-03-29)The thermodynamic properties and phase diagram of the RbBr–TbBr3 system were analyzed by means of the CALPHAD method in this work. Thermodynamic models were defined in order to describe the Gibbs energies of the individual ... -
Sensitivity of gold nano conductors to voids, substitutions and electric field: ab initio results
(2014-09-26)Gold nanowires are good candidates for nanoelectronics devices. A previous study has shown that the beryllium terminated BeO (0001) surface may be a useful platform for supporting nano gold conductors, since it preserves ... -
Si-Sr thermodynamic reassessment
(2013-04-01)The Si–Sr binary system has been thermodynamically reassessed in the present work based on the critically reviewed experimental data available in the literature, especially newly published experimental phase diagram data ... -
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 ... -
Solution-based thermodynamic modeling of the Ni–Ta and Ni–Mo–Ta systems using first-principle calculations
Solution-based thermodynamic descriptions of the Ni–Ta and Ni–Mo–Ta systems are developed with supporting first-principles calculations and reported experimental data for parameter evaluation. For the Ni–Ta system, the ... -
Strain effects on oxygen migration in perovskites: La[Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Ga]O3
(2016-06-14)Fast oxygen transport materials are necessary for a range of technologies, including efficient and cost-effective solid oxide fuel cells, gas separation membranes, oxygen sensors, chemical looping devices, and memristors. ... -
A Study in Phase Equilibria in the Cr-Mo-Ni System
A thermodynamic evaluation of the Cr-Mo-Ni system has been performed using a computerized optimization procedure . Parameters describing the Gibbs energy of the various phases have been calculated. The intermetallic phases ... -
Ta Melting Point Calculation by Small-cell Coexistence Method
(2014-08-16)We calculate the melting temperature of Tantalum, by employing the small-size coexistence solid-liquid coexistence method. Two pseudo-potentials are employed, namely Ta_v (5d^3 6s^2) and Ta_pv (5p^6 5d^3 6s^2). Results ...