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Cu–Co–Ni diffusion couples are studied at 1273K, the composition profiles of which are used to extract interdiffusion coefficients as functions of composition. Such values are further combined with thermodynamic description to extract atomic mobilities of Cu, Co and Ni in order to establish a general Co-based or Ni-based mobility database. The quality of Cu, Co and Ni atomic mobilities are verified...
The Co–Fe–Sb ternary system is critically assessed by CALPHAD (CALculation of PHAse Diagram) technique in the present work. The NiAs-type structure phase β-(Co,Fe)Sb with a wide non-stoichiometric range is described by three sublattices, (Sb)1/3(Co,Fe,Va)1/3 (Co,Fe,Va)1/3, following the extension of the sublattices of the phases β(CoSb) and β(FeSb) in the related binaries. The intermetallic compounds...
This study discusses rational reproduction of liquid immiscibility in the BaO–SiO2–TiO2 system. While a ternary assessment requires sub-binary descriptions in the same thermodynamic model, the related sub-binary systems BaO–SiO2, BaO–TiO2 and SiO2–TiO2 liquid and solid phases have been evaluated using different thermodynamic models in the literature. In this study, BaO–SiO2 and SiO2–TiO2 were assessed...
The thermodynamic assessment of the Sb–Sm and Sm–Sn binary systems have been carried out by using the CALPHAD (CALculation of PHAse Diagrams) method on the basis of the experimental data including phase equilibria and thermodynamic properties. The Gibbs free energies of the solution phases (Liquid, Bcc, Bct, Hcp and Rhombohedral phase) were described by the subregular solution model with the Relich–Kister...
The kinetics of self-diffusion along grain boundaries and dislocations (pipe diffusion) is analyzed in Al, α- and γ-Fe and Ni. The available experimental information is critically reviewed. The suggested values given in the present work are assessed with focus on consistency and applicability to thermo-kinetic simulation. The proposed data are evaluated between room temperature and the melting point.
Based on the first-principle calculation combined with cluster expansion technique and Monte Carlo statistical simulation, we propose an optimization of local electronic structure in bimetallic nanoparticles. We apply the proposed optimization to Pt-Rh nanoparticles, and find that Pt d-band center can be quantitatively described by finite set of basis functions in terms of atomic arrangements. Consequently,...
In the present study standard enthalpies of formation were measured by reaction and solution calorimetry at stoichiometric compositions of Cd2Pr, Cd3Pr, Cd58Pr13 and Cd6Pr. The corresponding values were determined to be −46.0, −38.8, −35.2 and −24.7kJ/mol(at), respectively. These data together with thermodynamic data and phase diagram information from literature served as input data for a CALPHAD-type...
A feasible region is employed to describe unknown parameters in thermodynamic models. The method is based on interval estimation of experimental observations, and it is applied to thermodynamic optimization of liquid phase in Ag–Mg system. A final feasible region is an overlapping area among all feasible regions calculated from different groups of data. A discussion of computational advantages on...
A thermodynamic evaluation for CuHOSP has been made, with special focus on the phase stabilities and solubilities for OFP-copper (phosphorus-doped copper). All binary systems including copper have been reviewed. Gaseous species and stoichiometric crystalline phases have been included for higher systems.Calculations for OFP-copper give copper sulphide and copper phosphate as stable phases. No stable...
The phase equilibria of the binary Nd–Ti system have been directly assessed at elevated temperatures between T=1000 and 2100K by combining conical nozzle levitation with in situ high-energy synchrotron X-ray diffraction. Nd–Ti is a monotectic system. The coexistence of two liquids above the monotectic temperature T=1840±20K was directly observed by the occurrence of two diffuse diffraction maxima...
Two previously suggested simulation models, for multiphase simulations (Larsson and Engström, 2006; Larsson and Höglund, 2009) and diffusion controlled growth (Larsson and Reed, 2008), respectively, are unified to form a generalized model for 1D simulations of diffusion controlled growth under local equilibrium conditions where multiple phases are allowed on either side of an interface.
Phase diagram of LaBr3–MBr (M=Li–Cs) pseudo-binary systems were reassessed by CALPHAD method with Associate Model and Redlich–Kister Model. In addition the LaBr3–LiBr system was optimized through the application of the Quasichemical Model, and LaBr3–RbBr system was optimized by Partially Ionic Two-sublattice Model. Optimized thermodynamic properties were compared with the data previously calculated...
The experimental data on phase equilibria and thermodynamic properties of the Cd–X (X=Sn, Mn, Fe) systems in literature was assessed by the means of the CALculation of PHAse Diagram (CALPHAD) method. The solution phases were modeled with the Redlich–Kister polynomial. Gas phase was treated as an ideal gas mixture of species Cd and Mn, Fe and Fe2. In the Cd–Sn system, the (Cd) and β phases show the...
Based on first-principles calculations in terms of the 16-atom special quasirandom structures (SQSs), enthalpy of mixing at 0K as well as thermodynamic properties, including Gibbs energy of mixing, enthalpy of mixing, and entropy of mixing (ΔG, ΔH, ΔS), have been investigated for the binary solid solutions in the Al–Cu–Mg system. The targeted binary solid solutions include fcc, bcc, hcp phases in...
In order to clarify the thermodynamics and kinetics of solution nitriding, the non-uniform nitrogen distribution formed by solution nitriding was investigated in austenitic (18Cr–10Ni) and ferritic (25Cr) stainless steels, and then it was simulated with DICTRA. The main issue for austenitic stainless steel is the surface reaction determined by the mass transfer from gas to solid, while that for ferritic...
The critical re-optimization of the Li–Sn binary system and optimization of Mg–Sn–Li ternary system in the Mg-rich portion have been conducted using a coupled first-principles calculations and CALPHAD method. The enthalpies of formation of LiSn, Li7Sn3, Li5Sn2, Li13Sn5, Li7Sn2, Li2Sn5, Li17Sn4 and Li2MgSn phases at 0K were obtained by first-principles calculations. Based on the experimental data and...
This study reports the thermodynamic assessment of the temperature and pressure dependence of molar volume of Cu and Zn, as well as their P–T phase diagrams based on the CALPHAD approach. The molar volume of fcc-Cu, hcp-Zn, and liquid phases as a function of both temperature and pressure was directly assessed from the data reported in the literature by implementing the CALPHAD-compatible equation...
Vanadium (V) solubility in the Al2O3–CaO (25mass%)–SiO2 system was determined experimentally at 1873K and at a fixed oxygen potential of 9.37×10−11 bar. EPMA microanalyses were employed to identify the phases and their compositions in the quenched samples. It showed that the solubility of V-oxide increased slightly with decreasing Al2O3-content in the interval from 3mass% to 53mass%. The maximum V-solubility...
The modeling purposes are achieved based on the experimental osmotic coefficients determination of lithium nitrate in LiNO3+2-naphthol+ethanol ternary system at 298.15K. The experimental osmotic coefficients data are correlated using the Pitzer, the modified Pitzer equation by Esteso (PE) and the Pitzer–Simonson–Clegg (PSC) equations. The present calculations are performed for lithium nitrate electrolyte...
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