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Recently, a model has been developed for the evolution of spherical precipitates in multi-component, multi-phase systems based on the assumption of a maximum Gibbs energy dissipation rate. The mean-field type equations determine the rate of change of the radius and the chemical composition of each individual precipitate from a system of linear equations. For precipitates with complex stoichiometric...
The impact of using a ternary parameter L, defined by the excess Gibbs energy GE=L⋅x1⋅x2⋅x3, is elaborated. It is emphasized that this impact is very much counter-intuitive compared to the impact of a binary parameter. Therefore, this parameter should only be used very carefully.
Virtually all gas hydrate models use a statistical thermodynamic approach to describe solid phase gas hydrates. An alternative to this model is a “solid solution” model based on classical thermodynamics. Various models are used to describe associated gas phase and aqueous electrolyte properties. None of the electrolyte models, however, are state-of-the-art with respect to gas/electrolyte interactions...
The thermodynamic modelling of the binary C–Pu system was performed in the framework of the development of a thermodynamic database for nuclear materials, for increasing the knowledge of the physico-chemical behaviour of the fuel and surrounding materials implicated in GFR (gas cooled fast reactor) systems. The critical assessment was carried out using the CALPHAD approach, based on available experimental...
In this paper, an efficient tabulation technique is developed that enables an accurate description of the solidification path for multi-component alloys, which is an essential and difficult part of multi-scale solidification modeling during casting. This technique is built on the platform of CALPHAD software. Its efficiency and accuracy are demonstrated by applying the tabulation technique to an open...
The ternary C–Pu–U system is thermodynamically assessed to pursue the development of a thermodynamic database for future nuclear fuels. The substitution model was used for the liquid phase, and a two-sublattice model for the PuC–UC monocarbide, PuC 2 –UC 2 dicarbide and Pu 2 C 3 –U 2 C 3 sesquicarbide phases. Ternary interaction parameters were adjusted...
To ensure that a procedure tailored for thermodynamic optimization returns statistically optimal numerical values of the model’s parameters, the appropriateness of the model used to describe the Gibbs energy of the phase must be meticulously considered. In analyzing the suitability, one usually starts with the crystal structure of the phase and data on its homogeneity range. In addition to this minimum...
The so-called TWinning Induced Plasticity (TWIP) steels have gained a lot of attention in the last couple of years due to their excellent mechanical properties; they show very high strength and are at the same time very ductile. The TWIP steels are austenitic and form mechanical twins under deformation. All TWIP steels have very high manganese content and a certain sub-group of these steels, lightweight...
The viscosity database for the Al–Cu–Mg–Si system was constructed using the CALPHAD (CALculation of PHAse Diagram)-type formalism. Viscosities of pure elements were described with the Arrhenius formula based on the experimental data. Subsequently, viscosities of the Al–Cu, Al–Si, Al–Mg and Cu–Si binary systems were assessed via CALPHAD technique and compared with the corresponding experimental data...
Salt lake brine chemical engineering involves the study of the solid–liquid equilibria of more than one hundred water–salt systems and approximately 70 solid salts over a wide temperature range. Prediction of the crystallization behavior of these complex systems as a function of temperature can only be achieved using a thermodynamic model. However, no systematic simulation studies have been reported...
Precipitation of carbides during tempering of a martensitic Fe–0.16wt% C–4.0wt% Cr alloy has been investigated by experimental analysis and quantitative modeling. It is found that both M7C3 and M23C6 form, at low- and high-angle grain boundaries in the martensite, as well as, at dislocations inside individual laths of martensite, during tempering at 700°C. The applied Kampmann–Wagner numerical (KWN)...
This study is part of a series of studies on the development of a multi-temperature thermodynamically consistent model for salt lake brine systems. Under the comprehensive thermodynamic framework proposed in our previous study, the thermodynamic properties of the binary systems (i.e., NaCl+H2O, KCl+H2O, MgCl2+H2O and CaCl2+H2O) are simulated by the Pitzer–Simonson–Clegg (PSC) model. Various thermodynamic...
The Cr–Ni system is a relatively simple system with high technological importance. The system has been modeled thermodynamically previously, but there is no detailed description of its assessment available. In addition the enthalpy of mixing of the liquid has been measured a few times with quite different results since the previous assessments.In this paper a detailed thermodynamic assessment of the...
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