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A thermodynamic description is presented for the ternary Cu-Mn-Sn system in its copper-rich corner. The thermodynamic parameters of the binary sub-systems, Cu-Mn, Cu-Sn and Mn-Sn, are taken from the earlier SGTE-based assessments and those of the ternary Cu-Mn-Sn system are optimized in this study using experimental phase equilibrium data. The present ternary description is valid for manganese up...
In the first part of this contribution, definitions of congruent or azeotropic vaporizations are given as a function of experimental conditions. Then, we show how to calculate these vaporization states by using thermodynamic software.Experimental aspects of congruent vaporizations are analysed in relation to chemical interactions between the sample and the container that change the original chemical...
We present a molecular dynamics simulation study of structural and thermodynamic properties of SrO in the rock-salt (RS) structure. Based on a three-body potential, our results are in agreement with experimental measurements and ab initio calculations. The transferability of this potential model is tested by simulating the RS phase of SrO for varying temperature.Various thermodynamic properties including...
The mixed aqueous electrolytes system of sodium and lithium chlorides has been studied by the hygrometric method at 298.15 K. The relative humidities of this system are measured at the total molalities from 0.3 mol kg −1 to about saturation for different ionic-strength fractions y of NaCl with y=0.33, 0.50 and 0.67. The results allow the deduction of water activities and osmotic coefficients...
The phase diagram of the pentaerythritol [(PE): C(CH 2 OH) 4 ]-2-amino-2-methyl-1,3-propanediol [AMPL: (NH 2 )(CH 3 )C(CH 2 OH) 2 ] 'plastic crystal' binary system is presented in this paper. The phase stabilities and boundaries have been determined using high temperature Guinier x-ray diffraction and differential scanning calorimetry. The phase diagram...
In this paper, the data from 75 known phase diagrams of MX-M'X systems (X=F,Cl,Br,I;M and M' are monovalent metals) are processed by an atomic parameter-pattern recognition method (employing the Fisher method). It is pointed out that the solid solution formers and solid solution nonformers are distributed in different regions in a hyperspace spanned by Pauling's ionic radii and Batsanov's electronegativities...
A systematic first-principles calculation for the total energies of 78 pure elemental solids has been performed at zero Kelvin using the projector augmented-wave method within the generalized gradient approximation. The total energy differences, i.e. lattice stabilities, among the face-centered-cubic (fcc), body-centered-cubic (bcc), and hexagonal-close-packed (hcp) crystal structures are studied...
The thermodynamic modelling of the O-U-Zr system is part of the basic knowledge of the corium, mixture formed at high temperature between fuel and other materials of the vessel (zircalloy, steel, control rods,...), which may interact with the concrete basemat during an hypothetical severe nuclear accident. Inconsistencies were previously detected in the available experimental information, phase diagram...
The Au–Pb system has been thermodynamically assessed by the CALPHAD method. The excess Gibbs energies of the solution phases were modeled assuming random mixing of components, while the three intermetallic phases were described as stoichiometric compounds. Based on the experimental phase diagram and thermochemical data, a set of self-consistent parameters describing all phases in this system has been...
A new calculated phase diagram of pentaerythritol [PE: C(CH 2 OH) 4 ]-2-amino-2-methyl-1,3-propanediol [AMPL: (NH 2 )(CH 3 )C(CH 2 OH) 2 ] 'plastic crystals' is presented. The low temperature PE-rich α phase has a tetragonal structure whereas the AMPL-rich β phase has a monoclinic structure. Upon heating, these low temperature α or β phases transform...
The binary phase diagrams of the NdCl 3 –MCl (M=Li, Na, K, Rb, Cs) systems were studied using the CALPHAD technique. For describing the Gibbs energies of the liquid phase in these systems, the new modified quasi-chemical model in the pair-approximation for short-range ordering was used. Based on measured phase equilibrium data and experimental thermochemical properties, a set of thermodynamic...
A slight modification of the nucleation theory enables reliable calculations of cluster free energies of precipitate nucleation. This method divides the free energy into the cluster energy and entropy terms. The former, consisting of the enthalpy of driving force and the interface energy, is precisely calculated by first-principles calculations. The latter, which is entropy loss from scattered atoms...
The Alkemade theorem avers that if primary crystallization areas of two stoichiometric phases have a common boundary, then along this boundary temperature is maximal at the point where it is crossed by a straight line connecting the composition points of these phases. The proof of the theorem presented in this work is rigorous in that sense that it does not invoke a graphical argumentation.
Thermodynamic optimizations of the Mo–Nb, Mo–Ta, and Nb–Ta binary systems were performed by considering the experimental phase diagram and thermodynamic data available from the literature. The Mo–Nb–Ta ternary system was then synthesized from the descriptions of the binary sides. The calculated thermodynamic properties as well as phase diagrams for the binary systems agree well with the experimental...
Lattice vibrational effects in the process of precipitation in a binary alloy system has been studied theoretically. We derived a cancellation condition of vibrational free energy change due to cluster formation within the first order approximation, in terms of the nearest bond pair interaction. Vibrational contribution to the free energy is calculated for a specific example of cluster formation from...
The solubility of oxygen in the liquid iron of the Fe–Zr–O system was explored thermodynamically using the ionic model for the liquid phase. The predicted oxygen solubility level is about one order of magnitude lower than the experimental data, and the calculated oxygen solubility minimum is at a much higher zirconium content than the experimentally measured value. This implies that the measured oxygen–zirconium...
The Co–Al–C ternary phase diagram has been constructed by combining ab initio energetic calculations with the CALPHAD approach, and the results have been compared with the Ni–Al–C ternary phase diagram obtained using the same procedure. In the thermodynamic analysis, special care was taken evaluating the expression of the free energy for the L1 2 and E2 1 structures. To treat these...
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