The Infona portal uses cookies, i.e. strings of text saved by a browser on the user's device. The portal can access those files and use them to remember the user's data, such as their chosen settings (screen view, interface language, etc.), or their login data. By using the Infona portal the user accepts automatic saving and using this information for portal operation purposes. More information on the subject can be found in the Privacy Policy and Terms of Service. By closing this window the user confirms that they have read the information on cookie usage, and they accept the privacy policy and the way cookies are used by the portal. You can change the cookie settings in your browser.
An updated thermodynamic description of the stable Cr-carbides was obtained by applying the same models as used for the elements within the 3rd generation of thermodynamic databases. The Einstein model was used and a scaling factor was introduced to take into account the coupling effect between the stoichiometry (C to Cr ratio) and the structure of the compound. Using this model we could accurately...
The theoretical assessment of the Al-Si-V system has been carried out and has been presented here. The experimental results from Huber et al. [1,2] were used as the basis of the assessment. The relevant binary system assessments for Al-V [9], Al-Si [13] and Si-V [14] were used in the initial stage of the study and it was found that complete reassessment of the Al-V system was necessary. The reassessed...
Utilizing five groups of bulk diffusion couples together with electron probe microanalysis technique, the composition-dependent ternary interdiffusion coefficients in fcc Cu–Ni–Sn alloys at 1023K were determined via the Whittle and Green method. The presently obtained interdiffusion coefficients at 1023K as well as our previously measured ones at 1073K were combined with the slightly modified thermodynamic...
The alkali partial pressures of composite alkali-metal vapor are crucial in atomic-physics optical experiments. The vapor pressures of alkali-metal binary alloys can be calculated by using the activity and the mixing enthalpy for homogeneous alloys from early measurements. We show that the results of sodium-containing alloys deviate appreciably from the prediction of Raoult's law. Experimentally,...
In the present work, the V-Si-B ternary system was thermodynamically modeled using the CALPHAD method. The thermodynamic descriptions of the V-Si and B-Si binary systems were taken from literature while the parameters of binary V-B were re-evaluated, based on new experimental information. The ternary thermodynamic description was based on experimental data of isothermal section and liquidus projection...
The Ta–Mo–C system was assessed by means of the CALPHAD approach. All of the phase diagram and thermodynamic information available from the literature were critically reviewed. The liquid was modeled as substitutional solution phase, while the carbides including fcc-(Mo,Ta)C1-x, bcc-(Mo,Ta), hcp-(Mo,Ta)2C and η-MoC were described by using corresponding sublattice models. The ζ-Ta4C3-x was considered...
Organic polyalcohol and amine globular molecular crystals such as PG, TRIS, and NPG are considered as the most promising potential candidates for solid-state thermal energy storage in the orientationally disordered high temperature phases. In this study, we first propose a new PG-TRIS-NPG phase diagram based on experimental data of the three sub-binary systems NPG-PG, PG-TRIS, and NPG-TRIS with CALPHAD...
The Cu-Cr-Zr ternary system was investigated via thermodynamic modeling coupled with key experiments. The isothermal section of the Cu-Cr-Zr system at 1123K was determined by means of optical microscopy, X-ray diffraction and electron probe microanalysis, and the phase transformation temperatures were measured by differential scanning calorimetry. The Cu-Cr sub-binary system was re-assessed with a...
The phase relationship of the B-Fe-Mo ternary system has been investigated combining experimental results with thermodynamic modeling. The liquidus projection of the ternary system in the Fe-rich region was constructed by identifying primary crystallization phases in the as-cast alloys and determining liquid temperatures obtained from the DSC analyses. Eight different primary solidification regions...
Phase equilibria of the Cu-O-Al2O3-SiO2 system are important in the processing of copper aluminosilicate glasses, mullite ceramics and in non-ferrous metallurgy. We experimentally investigated the phase equilibria of this system at 1150°C and 1300°C in air atmosphere using equilibration and quenching method. Chemical compositions of the liquid and solid phases in the quenched samples were determined...
A complete thermodynamic description of the Yb-Ni binary system is developed by means of the CALculation of PHAse Diagram (CALPHAD) method in combination with first-principles calculations based on density functional theory (DFT) and available experimental data in the literature. Finite temperature thermodynamic properties of the Yb-Ni intermetallic compounds are predicted using the quasi-harmonic...
We present the results of an ab initio-assisted assessment of melting and subsolidus phase relations in the system CaO-SiO2 up to high pressure conditions. All solid compounds known to nucleate in the system have been treated as purely stoichiometric and the liquid resolved in the framework of a simple polymeric model. Mixing properties of the binary liquid phase are fully described by a single-parameter...
Though important and fundamental, a satisfactory theoretical framework of modeling multiple point defects in the context of phase equilibria is still lacking. In this work, a methodology that models point defects, electrons, holes and the underlying phase equilibria simultaneously is developed and applied to the Zn-S system. It overcomes some issues in previous works, such as inconsistency in the...
This work presents a thermodynamic evaluation of the Ca(NO3)2-MNO3 (M: Li, Na, K, Rb, Cs) binary systems using the CALPHAD approach. The required Gibbs energy of liquid Ca(NO3)2 is missing in the literature and has been successfully evaluated in the present work with a fusion enthalpy of 23849Jmol−1. The substitutional solution model can thus be employed to describe the Ca(NO3)2-base liquid phase...
A new method is presented to simulate moving interfaces during diffusion-controlled growth under local equilibrium conditions. The position and compositions of the interface are obtained directly from the equilibrium state of the subsystem around the moving interface, without iterative calculation between diffusion fluxes and solute balance conditions. The method is applicable to general multi-component...
The development and evaluation of thermodynamic databases for the Ti-Al-N system is important for a wide range of engineering alloys. In this work, we resorted to the integration of ab initio thermodynamics, experiments and CALPHAD modeling for a comprehensive understanding of the metastable and the ternary phases in Ti-Al-N system. The supersaturated solutions of (Ti,Al)N with both rocksalt and wurtzite...
The Fe-FeS-CoS-Co system has been investigated experimentally from 1073K up to liquidus temperature. Samples of the system have been investigated using DTA/TGA, SEM/EDX, and XRD methods. Liquidus and solidus projections have been plotted based on experimental data.
The Al-Co-W system and its binary sub-systems Al-Co, Al-W and Co-W were critically reviewed. The thermodynamic description of the Al-Co-W system including all three binaries was developed considering thermodynamic and constitutional data of the systems. Results from density functional theory calculations were employed to improve reliability of the descriptions. The Gibbs energy for the thermal vacancy...
In this work, based on the critical evaluation of previous optimizations and available experimental data in the published literature, the Fe-Dy and Fe-Tb binary systems were re-assessed thermodynamically using the CALPHAD method. The solution phases including liquid, fcc-Fe, bcc-Fe, bcc-Dy, bcc-Tb, hcp-Dy and hcp-Tb, were described by the substitutional solution model and their excess Gibbs energies...
Set the date range to filter the displayed results. You can set a starting date, ending date or both. You can enter the dates manually or choose them from the calendar.