In the present work, the liquidus projection of the Al–Nb–V system is proposed for the first time. It corresponds to important data for the design of innovative low-density Al-containing refractory high-entropy alloys. Experimental investigation was carried out via microstructural characterization of fifty-six alloys in as-cast state using scanning electron microscopy (SEM), electron dispersive X-ray

Based on critical evaluation of the literature data, the C–Nb–V system has been reviewed and assessed by means of the CALPHAD technique. There is no ternary compound in this system. The individual phases, i.e., liquid, fcc, hcp and bcc, have been modeled. The modeling covers the whole compositional range of this system and the temperature range from 1400 to 3310 °C. The C–V system is minor revised

Liquidus phase equilibrium experimental data from the present study for the ZnO-“Fe2O3”-CaO-SiO2 system in air, combined with phase equilibria and thermodynamic data from the literature on the ZnO-“Fe2O3”-CaO system in air and ZnO-“FeO”-CaO-SiO2 system in equilibrium with metallic Fe, have been used to obtain a self-consistent set of parameters of the thermodynamic models for all phases in the ZnO–FeO–Fe2O3–CaO–SiO2

Thermodynamic modeling of the σ phase was revised according to the three sublattice model developed for the Fe–Cr system (Fe,Cr)10(Fe,Cr)4(Fe,Cr)16 in the view of simulating thermodynamics and kinetics for duplex stainless steels. The alloying elements Mn, Mo and Ni relevant in duplex steels were added to the σ phase model and their thermodynamic parameters were optimized. As a consequence of the change

Assisted by the first-principles calculations, the molar volumes of γ and γ′ phases in the binary Ni–Al system were modeled within the framework of the CALPHAD method. A CALPHAD database integrating thermodynamic and molar volume descriptions was established. The present Ni–Al binary database was validated to make good predictions of molar volumes/lattice parameters and thermal expansivities for both

For a binary ordered solid solution, the configurational microscopic state of the system is described in terms of the correlation functions (CFs). In CE – CVM, these are functions of point CF (u0, which is related to the composition), the Bragg-Williams long range order parameter (ξ), temperature (T) and cluster expansion coefficients (CECs). In this communication, a detailed procedure for obtaining

Phase diagrams obtained from first-principles have the potential to reduce time and expense by guiding experimental investigations for materials design applications. However, simply substituting all experimental data with calculated single phase quantities alone has generally shown limited success in the standard CALPHAD modelling of binary or multicomponent systems. In this work, the solid aluminium-nickel

In the present work, the Al–Co–Mn ternary system is thermodynamically modelled using the Calphad approach. In the modelling, experimental data such as liquidus, solidus, tie lines, and phase boundaries are included. An order–disorder model is used to describe the bcc and B2 phases. The bcc/B2 description was modified in the binary Al–Co system to improve the fit of bcc/B2 equilibria in the ternary

The density of Al2O3–CaO–MgO–SiO2 system is calculated using a model for molar volume. The model is similar to the one used for enthalpy of a multicomponent solution in the CALPHAD approach. The expression for molar volume consists of two terms: one representing the volume contribution from pure components and the other the volume of mixing. The molar volume of mixing takes into account of the binary

This paper is part of a series of studies on the development of a multi-temperature thermodynamically consistent model for salt lake brine systems. The objective of this study is to extend the binary thermodynamic models published in our previous studies to multicomponent systems. A revised general Pitzer–Simonson–Clegg (PSC) gE,∗ equation for multicomponent system is proposed without limitation on

The Ag–Pb–Sn ternary system is an important material system for both electronic packaging and thermoelectric applications. However, there is no experimental phase equilibria information of the ternary system. Ag–Pb–Sn alloys are prepared and their phase equilibria at various temperatures were determined. The focus was on the 500, 350, and 200 °C isothermal sections. Additional information was also

Kinetic simulations of σ phase precipitation in duplex and hyper duplex stainless steels were carried out by employing mean field approach. For duplex and hyper duplex steels, time-temperature-precipitation (TTP) curves were calculated and compared with experimental results. Thermokinetic predictions confirm that segregation of Cr and especially Mo at grain boundaries of ferrite plays an important

Using a combination of first-principles calculations, special quasi-random structures and quasi-harmonic Debye model methods, we investigated the structural properties, magnetic moments, phase stability, electronic structure, mechanical properties and thermodynamic properties of fcc and bcc FeNi1-xCrx disordered alloys. The results show that the volume per atom and lattice constant of fcc and bcc FeNi1-xCrx

Sodium and potassium carbonates and their mixtures are important for different applications, e.g. for latent thermal energy storage, die-casting processes and molten carbonate fuel cells. In this work the phase diagram and thermodynamic properties of Na2CO3–K2CO3 system were studied by differential thermal analysis, differential scanning calorimetry and high temperature X-ray diffraction. Three carbonate

In the present work, the liquidus and solidus for a series of NixCo1-2xCrx alloys were measured by means of differential scanning calorimetry, and the first-principles calculations were performed to obtain total energies for all solid solutions and end-members of the intermediate phases in the Ni–Co–Cr ternary system. Various types of data from the present work and the literature were used in the assessments

An essential step in CALPHAD is assigning relative weights to different datasets, but there is no consensus as to the best approach regarding this issue. Currently, such an assignment of weights for experimental or first-principles data is performed manually based on the knowledge and experience of the modeler. Since the existing manual treatment is subjective and time consuming, manipulation of such

Thermodynamic assessment of the constitutive binaries of the NaCl-KCl-UCl3-PuCl3 system was carried out by CALPHAD (CALculation of PHase Diagrams) approach. The liquid phase was described by the substitutional solution model, and the intermediate compounds were treated as stoichiometric phases. The thermodynamic parameters of the binary systems were obtained based on experimental phase equilibria data

Vapor-liquid equilibria (VLE) of the Cu–Sn system have been investigated in the temperature range from 1612 to 1650 K and at pressure of 5 Pa. The VLE data of Cu–Sn alloy was calculated by using Wilson equation and compared with experimental values under vacuum condition. The thermodynamic consistency of the experimental data was checked by Van Ness method. The azeotropic and non-azeotropic regions

Phase equilibria in the Co–Fe–La ternary system have been studied using X-ray diffraction (XRD), scanning electron microscopy (SEM) and electron probe microanalysis (EPMA). Isothermal sections at 600 (in the whole concentration region) and 500 °C (in the La-rich region) for this system have been constructed. It was shown that the ternary compound La2(Co,Fe)17 (τ) (Th2Zn17-type structure) is stable

Differential Scanning Calorimetry (DSC) method was used to determine phase equilibria in the LaI3–RbI binary system, and heat capacity of LaI3 and compounds existing in the system under investigation. Two compounds were identified in the solid phase of this system. First of them, Rb2LaI5, melts incongruently at 809 K. The second one, Rb3LaI6, forms at 686 K from Rb2LaI5 and RbI, undergoes a solid-solid

Thermodynamic information of the Mo–Ti–Zr ternary system is extremely useful to provide guidance for biomedical alloy development. In the present work, the experimental phase diagram data available from the literature were critically reviewed, and a thermodynamic modeling of the Mo–Ti–Zr system was performed using the CALPHAD (CALculation of PHAse Diagram) approach. The solution phases including liquid

The sodium pyrovanadate (Na4V2O7) powder was synthesized by solid-state reaction using sodium carbonate (Na2CO3) and vanadium pentoxide (V2O5) as raw materials. X-ray powder diffraction (XRD), scanning electron microscope (SEM), and differential scanning calorimeter (DSC) were used to accurately characterize the synthesized sample. The solid-state phase transformation from α-Na4V2O7 to β-Na4V2O7 occurs

The melting behavior of spinel in the Fe–Al–O system at high temperatures (1500–1800 °C) was studied by a combination of experimental and computational investigations. Differential thermal analysis (DTA) at ultra-high temperatures coupled with cooling traces on CO2 laser-heated levitated samples provided melting temperatures and the heats of fusion of (Fe,Al)3O4 spinel phases. The experimental results

Ni–Cr–V system is a significant sub-system of both cemented carbides and superalloys. In the present work, the atomic mobilities for fcc_A1 Ni–Cr–V alloy were evaluated by means of the CALTPP (CALculation of ThermoPhysical Properties) program, which utilizes the thermodynamic description and the interdiffusivity obtained in our previous work by a numerical inverse method. The reasonability was validated

Liquidus phase equilibrium data from the recent study for the PbO–CaO and the PbO–CaO–SiO2 systems (as a part of research program on the characterization of the multicomponent PbO–ZnO–FeO–Fe2O3-“Cu2O”-CaO-SiO2 system), combined with phase equilibrium and thermodynamic data from the literature, have been used to obtain a self-consistent set of parameters of the thermodynamic models for all phases: liquid

Two computational approaches to the vibrational part of thermal properties and equation-of-state parameters of the Ni3Sn(hP8), Ni3Sn(cP4), Ni3In(hP8) and Ni3In(cP4) intermetallic phases, of interest in the study of lead-free soldering materials, have been critically compared. The first approach, referred to as the “phonon method” (PHM) combines the zero-kelvin energy versus volume values obtained ab

Analyzing diffusion behaviors can help in predicting the relevant properties of Zr alloy materials. In this work, the diffusion behaviors of the BCC Zr–Ti–Nb system were studied via the diffusion couple method. Based on the concentration-distance profiles analytically represented by the error function expansion (ERFEX), the ternary inter-diffusion coefficients and impurity diffusion coefficients of

The Gibbs energy balance (GEB) concept for modeling the transformation stasis during isothermal ferrite formation is revisited. Modification has been made to take into account the carbon redistribution into remaining austenite and the increased carbon solubility in ferrite transformed at low temperature. Both the original and modified models adequately describe the transformation stasis in ferrite

In the present work, the thermodynamic description of the Ti–Al–Zr ternary system was assessed by taking into account the ab initio data on the formation enthalpies of end-members of the intermetallic compounds, combined with the available experimental phase equilibria information in literature. The developed thermodynamic description of Ti–Al–Zr system allows to reasonably represent the experimental

In this study, the effect of MgO on the phase equilibria of iron silicate slags in equilibrium with Fe3O4 spinel and matte of fixed 72 wt % Cu were identified at controlled P(SO2) 0.3 and 0.6 atm. The experimental process includes equilibration, quenching and Electron Probe X-ray Micro Analysis (EPMA). Spinel (Fe3O4) substrates were applied to confirm the equilibrium was achieved in the primary phase

To control the chemically active boron (B) in 9CrMoCoB within a narrow target range, thermodynamic calculations using FactSage 7.2 and equilibrium reaction experiments were conducted between slag and steel. First, equilibrium reaction experiments between 9CrMoCoB and slag of 55%CaF2–20%CaO–3%MgO–22%Al2O3–x%B2O3 (x ≤ 3) were conducted to supplement and optimize the Henrian activity coefficient γ (lgγ = A/T + C

Liquidus phase equilibrium data of the present authors for the CaO–ZnO–SiO2 system (as a part of research program on the characterization of the multicomponent PbO–ZnO–FeO–Fe2O3-“Cu2O”-CaO-SiO2 system), combined with phase equilibrium and thermodynamic data from the literature, have been used to obtain a self-consistent set of parameters of the thermodynamic models for all phases. The modified quasichemical

Phase relationship of the Fe–Si–Bi ternary system was established by optical microscope, scanning electron microscope in combination with energy dispersive spectroscopy and X–ray diffraction. Isothermal sections of the Fe–Si–Bi system at 973 and 1173 K consist of 3 and 4 three–phase equilibrium regions, respectively. The liquid phase is in equilibrium with all the Fe–Si phases. No ternary compound

To develop novel Nd-Fe-B-based permanent magnets with rare earth (RE) metals, phase equilibria and thermodynamic information of multi-component RE-Fe-B-based alloy systems is indispensable. In this work, thermodynamic assessment of the RE-B (RE=Ho, Er, Tm) binary systems as the important binary systems in the RE-Fe-B-based alloy systems were carried out using the CALPHAD (Calculation of Phase Diagram)

Interatomic potentials for the Co–Ti and Co–V binary alloy systems have been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) interatomic potential formalism. Newly developed potentials reproduce various structural and thermodynamic properties of the binary alloys in reasonable agreement with experiments, first-principles calculations, and CALPHAD-type thermodynamic

An understanding of the thermodynamic and phase diagram data for the C–Nb–Ti system is essential for the development of cermets, cemented carbides as well as Nb-based superalloys. Based on a critical evaluation of the literature data, the C–Nb–Ti ternary system has been reviewed and assessed by means of the CALPHAD technique. A self-consistent thermodynamic description for the C–Nb–Ti system has been

Phase equilibria and thermodynamic properties of the In–Li system were analyzed by combining the first-principles approach and Computer Coupling of Phase Diagrams and Thermochemistry (CALPHAD) methodology. The enthalpies of formation for all the stable compounds were calculated by first-principles calculations based on the density functional theory (DFT). Phase diagram of the In–Li system was calculated

Phosphorus is known to be a strongly segregating element in steel; even small amounts influence the solidification phenomena and product quality during casting processes. In order to provide an accurate prediction tool for process control in steelmaking, a CALPHAD-type thermodynamic optimization of the Fe–C–P system was performed including modeling of the binary Fe–P subsystem. The liquid phase was

The influence of sintering temperature on the grain distribution, mechanical properties and fracture probability of WC-10 wt% Co-Cr3C2 cemented carbide was studied. Based on thermodynamic calculations, the complete liquefaction temperature of the WC-10 wt% Co-Cr3C2 cemented carbides shows a descend trend with the increase of Cr content. The addition of 0.5 wt% Cr decreases the complete liquefaction

The diffusivities of fcc Ni-rich Ni–Cu–Ti alloy have been systematically investigated by means of experimental measurements and an intelligent modeling. Utilizing two bulk diffusion couples without intersection points in diffusion paths together with electron probe microanalysis technique, the interdiffusion coefficients along the whole diffusion path in fcc Ni–Cu–Ti alloy at 1273, 1373 and 1473 K

The composition ranges of the phases in the pseudo binary system MgO-V2O3 were studied between 1661 and 1873 K and at controlled oxygen partial pressures of (3.55 ± 0.2) × 10-6 and (3.55 ± 0.3) × 10-5 Pa. The phase relationship was determined by equilibrating MgO-V2O3 pellets in a CO-CO2 mixture followed by quenching and electron-probe microanalysis. To ensure sufficient quenching, a new setup was

The microstructure and phase constituents at 1023 and 1123 K of the annealed Ag–Cu–Y alloys were studied by using scanning electron microscopy (SEM) with energy dispersive X-ray spectroscopy (EDX) and X-ray diffraction (XRD). A new phase τ2 at 1023 K was found at ~33.3 at.% Y between Ag2Y and Cu2Y. Another ternary compound τ1(Ag3Cu12Y5) was confirmed to be stable at 1023 and 1123 K, and the liquidus

A quinary phase-field model coupled with CALPHAD thermodynamic data was developed to simulate diffusion-controlled phase decomposition in the Fe–Cu–Mn–Ni–Al alloy system during isothermal aging. The effects of Ni/Al concentrations and magnetic interactions on the kinetics of Cu-rich phase formation and component distribution features were systematically studied. Simulated atom maps indicate that the

Liquidus phase equilibrium data obtained in the recent study by the authors for the binary PbO–“Cu2O”, “Cu2O”–SiO2 and the ternary PbO–“Cu2O”–SiO2 systems in equilibrium with metallic Cu or Pb–Cu alloy (as a part of research program on the characterization of the multicomponent PbO–ZnO–FeO–Fe2O3–“Cu2O”–CaO–SiO2 system), combined with phase equilibrium and thermodynamic data from the literature, have

Phase diagrams are important part of materials science and technology. The Calphad method, which couples experimental information and computer calculations, allows for calculation phase diagrams and information that is necessary for technological processes. However, to obtain a reliable information from calculation the trustable database is necessary. A new thermodynamic database for a binary Bi–Ni

Herein the phase equilibria in the Si–Fe–Ca–O–S–Cu system in equilibrium with matte at controlled P(SO2) of 0.3 and 0.6 atm and fixed matte grade of 72 wt % Cu were experimentally investigated in the spinel primary phase field. The high-temperature equilibrations were realized in spinel substrate and the sample after quenching were characterized using Electron Probe Micro-analysis (EPMA). The effect

We synthesized Ag[email protected] core-shell nanoparticles by the solvothermal hot injection method and characterized them as for their shape and size by dynamic light scattering (DLS), small-angle X-ray scattering (SAXS), and transmission electron microscopy (TEM). We previously demonstrated their core-shell structure by scanning transmission electron microscopy with energy dispersive spectroscopy

The phase equilibria of the Cr–Sn–Zn ternary system have been systematically investigated via thermodynamic modeling and experimental analysis. The isothermal sections of the Cr–Sn–Zn system at 250 and 450 °C were characterized using scanning electron microscopy coupled with energy-dispersive spectroscopy and X-ray diffraction, the results of these two isothermal sections have confirmed the existence

Based on a critical review on various experimentally measured phase relations and thermodynamic properties, a thermodynamic update of the Fe–Ni–C ternary system was firstly carried out by the CALPHAD (CALculation of PHAse Diagrams) method. The thermodynamic database of the Fe–Cr–Ni–C system was then established by extrapolating the description of the accepted ternary systems. No quaternary parameters

The integral molar mixing enthalpy of liquid ternary Ga-Sn-Zn alloys has been investigated using drop calorimetry method along five intersections as follows: XGa/XZn = 3/1 at 720 K, xGa/xZn = 1/1 at 718 K and 720 K, xGa/xZn = 1/3 at 718 K, xGa/xSn = 3/17 at 718 K and for xGa/xSn = 1/3 at 720 K. Based on obtained thermodynamic results and those available in the literature the thermodynamic optimization

Based on the experimental phase equilibria and thermodynamic data available in the literature and enthalpies of formation computed from first-principles calculations, the thermodynamic reassessment of the Mo–Hf and Mo–Zr systems was carried out by means of the CALPHAD (CALculation of PHAse Diagram) method. The enthalpies of formation for stable and metastable Laves (C15, C36, C14) phases and enthalpy

The interfacial properties including interfacial energy, work of adhesion and electronic structure of Al(100)/Al3Zr(100) were calculated by first-principle calculations based on the density functional theory. The seven layered Al(100) slab and nine layered Al3Zr(100) slab were employed to construct the interface models. And six Al(100)/Al3Zr(100) interfaces, including Top, Bridge and Center sites for

The Zn–Mn system has been critically re-assessed based on available experimental data from literature by CALPHAD (CALculation of PHAse Diagram) approach. Solution phases, viz. liquid, (δMn), (γMn), (βMn), (αMn) and (Zn) were described using substitutional solution model. Besides, the ε, αˊ, γ, δ, δ1 and ζ phases were described by the sub-lattice models based on the reported crystallographic information

Chromium is considered an essential addition element in multiple industrial applications. Therefore, obtaining an accurate and robust description of its properties is important. Recently, several attempts were made to improve the thermodynamic description of pure elements and binary systems in the frame of the third generation CALPHAD databases. Moreover, it became increasingly important to develop

The Co-Ta system has been reviewed and the thermodynamic description was re-assessed in the present work. DFT (density functional theory) calculations considering spin polarization were performed to obtain the energies for all end-member configurations of the C14, C15, C36 and μ phases for the evaluation of the Gibbs energies of these phases. The phase diagram calculated with the present description

Melting temperatures of Sn-Ag-Cu (SAC) alloys in the Sn-rich corner are of interest for lead-free soldering. At the same time, nanoparticle solders with depressed melting temperatures close to the Sn-Pb eutectic temperature have received increasing attention. Recently, the phase stability of nanoparticles has been the subject of plenty of theoretical and empirical investigations. In the present study

Cadmium vapor pressures were determined over Ce-Cd samples by an isopiestic method. The measurements were carried out in the temperature range from 690 to 1080 K and over a composition range of 48-85 at% Cd. From the vapor pressures thermodynamic activities of Cd were derived for all samples at their respective sample temperatures, and partial molar enthalpies of Cd were obtained from the temperature