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Structural and thermal properties of Ca are examined using a modified embedded-atom method (MEAM) interatomic potential. We developed an MEAM interatomic potential for calcium (Ca) using a first-principles method based on density functional theory (DFT). The material parameters, such as the cohesive energy, equilibrium atomic volume, and bulk modulus, are used to determine the MEAM potential parameters...
We present density-functional theory (DFT) calculations on the electronic structures of Zn 1−x Cd x Sb solid solution for x=0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, and 1.0. The electronic band structures, energy gaps, Bader’s charges, and electron localization functions were calculated. We show that the energy gaps and Bader’s charges exhibit peculiar behaviour for the x=0.5 alloy,...
The present work aims at assessing the W–Co–Cr system with focus on including the ternary R-phase in the thermodynamic description. Enthalpies of formation at 0K of all considered R-phase end-members are calculated using density functional theory and used in the assessment due to the scarceness of the experimental information. The resulting assessment is verified by comparing with recent experimental...
“ZenGen” is a script-tool which helps us to automatically generate first-principles input files of all the ordered compounds of a given crystal structure in a given system. The complete set of heats of formation of each end-members can then easily be used in the thermodynamic phase modeling. “ZenGen” is a free and open source code, which can be downloaded from http://zengen.cnrs.fr.In order to test...
A liquidus projection and a thermodynamic assessment of the Cr-Fe-Nb ternary system are proposed for the first time. The construction of the liquidus projection was obtained through evaluation of the microstructure of as cast samples and high temperature DTA measurements of equilibrated samples. Thermodynamic modeling was then done via the Calphad method based on DFT calculation for the description...
In this work, thermodynamic and kinetic diffusivities of uranium–niobium (U–Nb) are re-assessed by means of the CALPHAD (CALculation of PHAse Diagram) methodology. In order to improve the consistency and reliability of the assessments, first-principles calculations are coupled with CALPHAD. In particular, heats of formation of γ-U–Nb are estimated and verified using various density-functional theory...
Thermodynamic modelling of the Cr-Nb-Si ternary system is revised considering new findings in the binary Cr-Nb and extension to multicomponent systems. Thermodynamic model parameters of intermetallic phases are re-optimized based on density functional theory (DFT) calculations and experimental data. Particular attention was given to the transformations of Laves phase polytypes (i.e. C14 and C15)....
The Cr-Nb-Sn system has been studied experimentally, by first principles calculation and finally modeled with the Calphad method. The experimental study has been carried out on the Cr-Sn binary system to determine the solubility of Sn in the A2 (Cr) solid solution, but also in the Cr-Nb-Sn ternary system in order to determine phase equilibria of the isothermal section at 800°C and 1100°C. Besides,...
Five-sublattice and two-sublattice models have been built to describe the PbX (X=S,Te) semiconductors using the CALPHAD method. The five-sublattice model has three additional sublattices to explicitly model interstitials, electrons, and holes. The experimental literature has been critically reviewed and many high temperature carrier concentration results used in previous assessments have been shown...
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