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The Pt–Si binary system was thermodynamically assessed using the CALPHAD method based on the available experimental data from the literature. The solution phases, including Liquid, Fcc_A1 (Pt) and Diamond_A4 (Si), were treated as substitutional solution phases, of which the excess Gibbs energies were expressed with Redlich–Kister polynomial functions. Meanwhile, the intermetallic compounds, PtSi,...
Enthalpies of mixing for ternary fcc solid solutions in Al–Cu–Mg, Al–Cu–Si, and Al–Mg–Si systems are calculated from first-principles study of ternary fcc Special Quasirandom Structures (SQS) whose correlation functions are close to those of completely random fcc solid solutions. It is shown that ternary fcc SQSs calculations at four different compositions in each system, i.e. xA=xB=xC=13; xA=12,...
In order to develop the nitrate deposits found close to Lop Nur in the Xinjiang region in China, the solubilities of the system Na + ,Mg 2+ /Cl − ,SO 42− , NO 3− –H 2 O and its subsystems, the quaternary systems Na + ,Mg 2+ /SO 42− ,NO 3− –H 2 O and Mg 2+ /Cl − ,SO 4 ...
CALPHAD approach is a very useful technique to reproduce the phase diagram of bulk materials with thermodynamic database such as chemical potentials of pure substances and excess Gibbs energy of mixtures as a function of composition, temperature and pressure. In order to extend the use of CALPHAD approach to small metallic particles on sub-micron and nano scale, due to the surface effect, the chemical...
In a previous paper the LiF–NaF–RbF–LaF 3 quaternary system has been described as one of the possible fuels for molten salt reactor application. In this work the LiF–KF, NaF–KF, RbF–KF, LaF 3 –KF, LiF–CsF, NaF–CsF, KF–CsF, RbF–CsF and CsF–LaF 3 binary systems are thermodynamically assessed in order to add the KF and CsF to this existing system. The modified quasi-chemical model...
A semi-empirical interatomic potential for germanium has been developed based on the modified embedded-atom method (MEAM) formalism. The new potential describes various fundamental physical properties of germanium: elastic, structural, point defect, surface, thermal properties (except melting point), etc., in better agreement with experimental data or first principles calculations than any other empirical...
It is shown that, under very rare circumstances, the SGTE method for describing lattice stabilities may not work as expected. These circumstances are to be taken into account when not pure elements, but compounds, play the role of system components.
The thermodynamic modeling and optimization of the Mg–Pr, Pr–Y binary systems and Mg–Pr–Y ternary system were critically carried out by means of the CALPHAD (CALculation of PHAse Diagram) technique. The solution phases (liquid, body-centered cubic, hexagonal close-packed and double hexagonal close-packed) were modeled with the Redlich–Kister equation. The Compound Energy Model has been used to describe...
The quasi-binary Tl 2 Te–In 2 Te 3 phase diagram has been constructed based on the results of studies by both thermal analysis and X-ray diffraction. Our earlier data obtained through electrochemical investigation of this system were of aid for the final establishment of the phase diagram. Numerical values of the phase transition temperatures at different alloy compositions...
From 6–11 May 2007, 147 registered participants met at State College, Pennsylvania, for the thirty-sixth CALPHAD meeting organized by Zi-Kui Liu, Steve Hansen, Joanne Murray and Phillip Spencer. Activities were held at Toftrees Golf Resort and Conference Center with logistics run by graduate students and postdoctoral fellows from The Pennsylvania State University. Over the course of six days, 57 oral...
Being the structural cause of hardening, Guinier–Preston (GP) zones in many alloys still attract much interest. The expression of energy for GP zones in the Al–Cu alloy is established by combining the essential Gibbs energy with the interfacial energy and the strain energy. Based on the equilibrium between GP zones and the surrounding matrix, a quantitative analysis on the sizes, concentrations, aging...
Phase relations in the ZrO 2 –LaO 1.5 system were studied experimentally in the temperature range from 1673 to 1973 K. X-ray diffraction and scanning electron microscopy were employed to obtain the structural information and the compositions of the tetragonal and pyrochlore (La 2 Zr 2 O 7 ) phases. The solubility of LaO 1.5 in the tetragonal phase was...
The thermodynamic properties of the Mo–Ru binary σ-phase are investigated using a combination of ab initio calculations and CALPHAD modeling. Total energy calculations have been performed for the complete set of 32 end-member compounds of a 5-sublattice compound energy model. The internal crystallographic parameters for each end-member compound have been determined by minimising the total energy....
A semi-empirical interatomic potential for indium has been developed based on the MEAM (modified embedded-atom method) formalism. The potential describes various fundamental physical properties (cohesive energy, lattice parameters, elastic constants, structural energy differences, surface energy and relaxation, vacancy formation and diffusion energy, etc.) of indium in good agreement with relevant...
The Co–Sb system has been assessed thermodynamically based on the experimental data of both the phase equilibria and the thermochemical properties. The reasonable models were constructed for all the phases of the system. The liquid and the terminal solid solution phases, (αCo) and (εCo), were described as the substitutional solution model while the (Sb) phase was treated as the pure element Sb for...
Surface tension of the Ni 3 S 2 –FeS–Cu 2 S ternary mattes has been calculated using a mass triangle model as well as six traditional geometrical models based on the same calculation data to investigate the difference between mass triangle model and other kinds of geometrical models. From the calculated results, it might be seen that, the mass triangle model, irrespective of...
Experimental data for the system KBr–TbBr 3 were subjected to a critical thermodynamic assessment using the CALPHAD approach. The thermodynamic parameters of the KBr and TbBr 3 compounds were taken from the SGTE recommended database and the authors’ previous assessment, respectively. To reach a self-consistent thermodynamic description for the constituent phases in the system, the...
The Al 2 O 3 –SiO 2 system was reassessed using the associate species model for the liquid and the sublattice and associate species model for the mullite. The available phase diagram data were collected and evaluated for the purpose of improving the solution database. The new data for the liquid phase and mullite are compatible with data for the pure stoichiometric component...
A novel computational interface between a thermodynamic calculations software MTDATA and a scientific computing software MATLAB is developed utilising the MATLAB interface to generic dynamic link libraries (DLLs). As such, runtine thermodynamic calculations can be performed in MATLAB environment with extended flexibility. In addition, combined thermodynamic-kinetic models developed in MATLAB can have...
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