相关论文: ${\it Ab\ initio}$ thermodynamic properties of cer…
Phase diagram of Np-U-Zr, a key ternary alloy system of relevance for metallic nuclear fuels, is still largely undetermined. Here a thermodynamic model for the Np-U-Zr system is developed based on Muggianu extrapolation of our models for…
Accurate prediction of thermodynamic properties requires an extremely accurate representation of the free energy surface. Requirements are twofold -- first, the inclusion of the relevant finite-temperature mechanisms, and second, a dense…
The thermodynamic description of the (LiF, NaF, KF, CrF2)-CrF3 systems has been revisited, aiming for a better understanding of the effects of Cr on the FLiNaK molten salt. First-principles calculations based on density functional theory…
This paper presents the first thermodynamic assessment of binary and pseudo-binary phase diagrams in the Ba--La--S and Ga--La--S systems by means of the CALPHAD method. Experimental phase diagram equilibrium data and thermodynamic…
In order to establish the thermodynamic stability of a system, knowledge of its Gibbs free energy is essential. Most often, the Gibbs free energy is predicted within the CALPHAD framework using models employing thermodynamic properties,…
A hybrid ab initio theoretical approach for examining thermal properties in magnetic systems of unknown entropy is presented. Commonly used theoretical approaches interrogate thermal properties from Gibbs/Helmholtz free energies, which…
The thermal properties of bulk copper are investigated by performing ab initio DFT and DFPT calculations and using the quasiharmonic approximation for the free energy. Using both the LDA and the GGA for the exchange-correlation potential,…
Thermodynamic descriptions of all binaries within the Cr-Fe-Mo-Nb-Ni system have been complied and, where necessary, remodeled. Notably, the Cr-Fe and Fe-Mo systems have been remodeled using comprehensive sublattice models for the…
A systematic first-principle study is performed to calculate the lattice parameters, electronic structure, and thermodynamic properties of UN using the local-density approximation (LDA)+\emph{U} and the generalized gradient approximation…
The Hf-O system has been modeled by combining existing experimental data and first-principles calculations results through the CALPHAD approach. Special quasirandom structures of $\alpha$ and $\beta$ hafnium were generated to calculate the…
The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design. For several classes of systems (e.g. oxides) standard density functional theory produces incorrect values. Here we propose the…
The electronic structure and thermopower ($\alpha$) behavior of LaFeO$_{3}$ compound were investigated by combining the ab-initio electronic structures and Boltzmann transport calculations. LSDA plus Hubbard U (U = 5 eV) calculation on…
The calculation of free energies from first principles in materials is a formidable task which enables the prediction of phase stability with high accuracy; these calculations are complicated in magnetic materials by the interplay of…
The thermodynamics of point defects is crucial for determining the functional properties of materials. Defect stability is typically assessed using grand-canonical defect formation energy, which requires deducing the equilibrium chemical…
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…
A thermodynamic model of formation of multi-component solid solutions as a thermodynamic mixture of their binary components, is proposed. There are obtained expressions for the effective temperature of the equilibrium state of the solid…
0.5BiNdxFe1-xO3-0.5PbTiO3 (x=0.05, 0.10, 0.15, 0.20) composites were successfully synthesized by a solid state reaction technique. At room temperature X-ray diffraction shows tetragonal structure for all concentrations of Nd doped…
The standard formation enthalpy and enthalpy from binary oxide of yttrium cuprate have been determined by solution calorimetry combining the solution enthalpies of Y2Cu2O5 and Y2O3 + 2CuO mixture in 6 M HCl at 323.15 K and literature data.…
By combining ab-initio electron theory and statistical mechanics, the physical properties of the ternary intermetallic system Ni-Fe-Al in the ground state and at finite temperatures were investigated. The Ni-Fe-Al system is not only of high…
We present a study of the thermodynamic properties of ferromagnetic FeN phase with nickel arsenide structure in the frameworks of the density functional perturbation theory and generalized gradient approximation (GGA). Discussion of the…