Among the ternary borides, the Mo–Co–B system is of great interest because of its excellent hardness, toughness, and stability performance. Eight samples with 60 at.% Co were designed to investigate the isothermal section of Mo–Co–B system at 1073 K in the Co-rich portion. Scanning electron microscopy, energy-dispersion spectroscopy, electron probe microanalysis, differential scanning calorimetry,

The modified quasi-chemical model in the quadruplet approximation has been implemented in the open-source equilibrium thermodynamics library Thermochimica, enabling single point equilibrium calculations and sophisticated multi-physics simulations of molten salt nuclear reactor systems. Here, the derivations necessary to obtain the chemical potentials of the quadruplet species required for Gibbs energy

To prove the feasibility of pyrometallurgical recovery of the rare earth elements, it is necessary to understand the thermodynamic properties of related rare earth oxides containing systems. Based on the experimental data as well as thermodynamic modelling of the silicate subsystems, a thermodynamic description of CaO-Gd2O3–SiO2 ternary system is constructed. The Gibbs energy of the liquid phase is

“FeO”, MgO and SiO2 are the major components of the nickel laterite smelting slags. Significant amounts of Al2O3 and “Cr2O3” may be present in the slag that come from laterite, coal ash and refractory. Effects of Al2O3 and “Cr2O3” on liquidus temperatures and solid solutions have been determined in the olivine and spinel primary phase fields in equilibrium with metallic iron. The results are presented

In this study, the phase equilibria of the Cu–Ni–Sn ternary system reported in the literature were critically reviewed and the discrepancies between the results from different sources were clarified. The thermodynamic parameters of the sub-binary Ni–Sn system were updated using the CALculation of PHAse Diagram (CALPHAD) approach yielding significant improvements in the description of Fcc phase boundary

The present study is a critical assessment of thermochemical data for gaseous ruthenium oxides based on available experimental data. A full critical analysis and a reinterpretation of data are presented with a proposition for new accurate standard formation enthalpies values: Δf H°298(RuO4, g) = −197.6 ± 5.5 kJ mol−1, Δf H°298(RuO3, g) = −53.0 ± 10 kJ mol−1, Δf H°298(RuO2, g) = 158 ± 20 kJ mol−1 and

The effect of pressure on the interaction parameters (enthalpy of mixing) of face-centered cubic (FCC) and body-centered cubic (BCC) binary solid solution phases has been investigated using atomistic simulations at 0 K based on semi-empirical interatomic potentials (the second nearest-neighbour modified embedded-atom method: 2NN MEAM). First, it is confirmed that the 2NN MEAM interatomic potentials

Phase diagrams are important in materials science. They consist of lines separating regions with different sets of stable phases and different kind of axes can be used. Many available phase diagrams are drawn directly from experimental information. However, they are closely related to the thermodynamic properties of the phases and can be calculated from thermodynamic models of the phases using the

The isothermal section in the Mg–Cu rich region of Mg–Cu–Ca ternary system at 300 °C was investigated in the present work. Two ternary compounds named as P1 and Mg25-xCu75Cax were observed. The solid solubility limit of the compound Mg25-xCu75Cax was found to be 8.29 ≤ xCa ≤ 15.71 with a constant value of about 75 at. % Cu at 300 °C. A narrow solid homogeneity range of the compound P1 was found to

Thermodynamic properties of the NiSO4–K2SO4 system play significant roles in various applications, e. g. in gas turbine components. In these components, Ni-base superalloys and coatings often suffer from the so-called hot corrosion induced by alkali sulphate deposits. In the present work, the phase equilibria in the system NiSO4–K2SO4 were experimentally determined for the first time using differential

The phase equilibria of the Cu–Cr–Si ternary system were investigated via thermodynamic modeling coupled with key experiments. Seventeen ternary alloys were prepared to determine the isothermal sections of the Cu–Cr–Si system at 700 and 800 °C by combining X-ray diffraction (XRD) and scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM/EDS). No ternary compound was found. The

In the present work, the Al–Nb–V ternary system was thermodynamically modeled using the compound energy formalism (CEF) within the framework of the CALPHAD method and supported by ab initio calculations, which we report here for the first time. The thermodynamic descriptions of the Al–Nb, Al–V and Nb–V binary systems were taken from literature. Since it is not clear which is the best Al–V assessment

In the high-entropy alloy (HEA) community, many researchers have been trying to improve the strength of the CoCrFeMnNi HEA by generating a transformation-induced-plasticity (TRIP) effect and/or maximizing the solid solution hardening effect. Adding vanadium (V) to the CoCrFeMnNi HEAs could be an effective way to improve strength, because vanadium stabilizes the body-centered cubic (bcc) phase and its

The ternary subsystems of the quaternary sulphate system Na2SO4–K2SO4–MgSO4–CaSO4 were thermodynamically assessed using the available experimental information on phase equilibria. The dataset containing all binary sub-systems, published earlier, was extended to describe phase equilibria of the four sub-ternary systems. Furthermore, a first dataset covering the entire quaternary system has been generated

Totally 8 diffusion couples were prepared and the composition-dependent interdiffusion coefficients in bcc V–Mn, V–Sn and V–Ni alloys were measured between 1323 and 1503 K by means of Sauer-Freise method coupled with electronic probe microanalysis (EPMA) technique. The errors of the interdiffusion coefficients were computed by error propagation method. Based on the measured interdiffusivities and thermodynamic

Pb–Se–Te ternary system is of significant importance for thermoelectric applications. However, no systematic study of its phase diagram has been carried until now. Samples of Pb–Se–Te ternary alloys were prepared, their phase equilibrium phases were determined, and the Pb–Se–Te isothermal sections at 350 °C and 500 °C were proposed based on the experimental results. No ternary compounds were found

This study presents a method for comparing corrosion inhibiting fuel additives using the thermodynamic modelling software FactSageTM. Two biomass ashes were investigated while using a range of loadings of three additives: Fe-based additive and two coal ashes, one with an 80% Si and Al contents and one with less than 50% of Si and Al contents but having a significant Ca content. The metrics used for

Pure titanium has an HCP structure and lacks mechanical properties for many industrial purposes. The BCC phase of Ti is required to make alloys with increased strength compared to pure Ti. Iron is the most potent element for stabilising the BCC phase. However, the addition of Fe to Ti causes segregation issues during solidification, which can be avoided by diffusion-driven solid-state alloying. To

Existing alumina extraction and material production methods result in the formation of harmful ammonia gas or ammonia water originating from aluminum nitride (AlN) in dross. Therefore, in this study, aluminum dross was used as a denitration reagent to eliminate nitrogen oxides in flue gas and AlN in dross. Based on the proposed scheme, thermodynamic calculations were performed to investigate the denitrification

Phase equilibria between slag, Cu–Sn alloy and solid oxide phases, SnO2 (cassiterite) or SiO2 (tridymite, cristobalite) are important for oxidizing fire refining of black copper produced during the recycling of copper scrap and waste electrical and electronic equipment. Integrated experimental and thermodynamic modeling study is presented for the Cu–Sn–Si–O chemical system and its sub-systems. Experimental

The phase relations at 1273 K and liquidus surface projection of the Fe–Mo–Zr system were investigated by means of electron probe micro-analyzer (EPMA), scanning electron microscopy coupled with energy dispersive spectroscopy (SEM-EDS) and X-ray diffraction (XRD) methods. The composition range of C14 Laves phase was determined at 1273 K. The maximum solubility of Mo in C15–Fe2Zr, Mo in Fe23Zr6, Fe

Pb–Se–Te ternary system is of significant importance for thermoelectric applications. In spite of this, no systematic experimental or theoretical study of its phase diagram has been carried out up to now. The CALPHAD type theoretical assessment was done in the scope of this work for the Se–Te and Pb–Se–Te systems based on our own experimental work and the experimental results from literature. It was

In Part I of this paper, we have described a modification brought to the model of Lu (X.-G. Lu et al., Comput. Coupling Phase Diagr. Thermochem. 29 (2005) 49–55) in order to avoid extrapolation problems at high pressure and temperature. We now extend this approach to the study of a binary system: Os–Pt. For this, a complete description (equation of state) of Os at high pressure/high temperature is

Calphad description at high pressure is a very important topic. Several models have been proposed in the literature. The model proposed by Lu et al. (X.-G. Lu, M. Selleby and B. Sundman, Comput. Coupling Phase Diagr. Thermochem., 29 (2005) 49-55) is very convenient in many aspects. But it has been criticized for giving unphysical extrapolations in certain conditions. We show that this model is indeed

Derivation and discovery of physical dynamics inherent in big data is one of the most major purposes of machine learning (ML) in the field of modern natural science. In the materials science, phase diagrams are often called as “road maps” to perfectly understand the conditions for phase formation and/or transformation in any material system caused by the associated thermodynamics. In this paper, we

On the basis of 13 groups of single-phase diffusion couples together with electron probe microanalysis technique, the composition profiles in γ and γ′ Ni–Al–Co systems at 1373–1523 K were measured. Atomic mobilities in γ Ni–Al–Co alloys were directly assessed from 9 groups of concentration profiles by means of HitDIC software. The established atomic mobilities contain only two interaction parameters

Ever-increasing interests for more accurate thermodynamic predictions of phase diagrams motivate the development of more reliable thermodynamic models. The Modified Quasichemical Model within the two-sublattice Quadruplet Approximation (MQMQA) was thus established in well response to these interests and motivations. However, the model still needs to be further improved in order to have better thermodynamic

Sodium hexatitanate (Na2Ti6O13) was reported as an anode side material for Sodium ion batteries owing to low material cost, high energy efficiency, good thermal stability and long cycle life. Therefore, studies pertaining to the thermodynamic properties of Na2Ti6O13 are indispensable for improving its service performance. However, a significant number of literature reviews concerning thermodynamic

Diffusion couple technique has been utilized to study the interdiffusional behaviors of Zn–Cr system. Two intermetallic compounds (Zn13Cr, Zn17Cr) have been found in the diffusion zone between 598 K and 653 K. For the existence of Zn13Cr phase, the incremental diffusion couple has been used to confirm, and the results show that the Zn13Cr phase can be determined in the present work. However, the thickness

The phase equilibria of the Ni-Co-M1 (M1 = Re, Ru) and Ni-Re-M2 (M2 = W, Ta) ternary systems were thermodynamically assessed by the CALPHAD (CALculation of PHAse Diagrams) method based on the thermodynamic descriptions of the constitutive binary systems and experimental phase equilibria data available in the literature. The solution phases, i.e., fcc(Co, Ni), hcp(Co, Re, Ru) and bcc(Co, W, Ta), were

The ternary phase diagram La-Ni-Fe was studied using X-ray diffraction (XRD), scanning electron microscopy (SEM) and electron probe microanalysis (EPMA). Three isothermal sections, at 750, 600 and 500 °C were constructed covering the whole concentration range. In addition, vertical sections at 15 and 35 at.% La were evaluated based on the abovementioned methods and DTA analysis. Among binary compounds

The thermodynamic properties of crystalline and liquid/amorphous phases of germanium dioxide have been evaluated using DFT calculations and third-generation CALPHAD models. The values for the standard entropies of crystalline and amorphous phases were reassessed through use of the Planck-Einstein approach. This allowed a more physically-based representation of the set of thermodynamic properties of

In the literature, there are no thermodynamic assessments of the As-Si and As-Sn binary systems, and the existing thermodynamic description for the As-Ge system is not reliable. Based on the critical evaluation of literature data including both phase equilibria and thermodynamic data, thermodynamic optimizations for the three binary systems were carried out by means of CALPHAD (CALculation of PHAse

In the present work, the Al–Co–Fe ternary system is thermodynamically modelled using the Calphad method. Experimental data such as liquidus, tie lines, phase boundaries, magnetic transition and order–disorder data points are included and critically examined. The data that has a better quality has been chosen to optimize the system. An order–disorder model has been used to describe the bcc and B2 phases

Thermodynamic descriptions of the tellurium-zirconium (Te-Zr), tellurium-cerium (Te-Ce) and tellurium-europium (Te-Eu) systems have been carried out using the CALPHAD (CALculation of PHAse Diagrams) method based on the experimental phase equilibria data available in the literature and the enthalpies of formation calculated by first-principles calculations in the present work. The liquid phase was described

Vanadium oxides were added to the existing GTOx database because of its important role in the ferro-titanium metallurgy as well as in petroleum coke gasification. The CaO–FeO–Fe2O3–MgO–SiO2 system is a part of GTOx database and is chosen because of the existence of experimentally determined vanadium distributions between vanadium ferroalloys and metallurgical slags. The CaO–FeO–Fe2O3–MgO–SiO2–V2O3–V2O5

For the Bi–Zn and Bi–Sn–Zn systems, vacuum distillation experiments were carried out at 10 Pa. The results show that the content of Zn for the Bi–Zn system in the vapor phase could reach more than 0.999 mol fraction in vacuum distillation. The VLE (vapor-liquid equilibrium) data were correlated using the Tsuboka-Katayama's modification of the Wilson equation (T-K-Wilson). The correlation showed good

Phase equilibria studies have been undertaken first time in the system PbO-“FeOx”-CaO-SiO2-ZnO-Al2O3. Pseudo-ternary section of the phase diagram “Fe2O3”-ZnO-(PbO + CaO + SiO2) with CaO/SiO2 weight ratio of 0.93 and PbO/(CaO + SiO2) weight ratio of 2.0 at fixed 4 wt% Al2O3 has been constructed by equilibration and quenching technique. Zincite, spinel, melilite and Ca2SiO4 are the major primary phases

The phase equilibria of the Cr-Re-Ru ternary system at 1100 °C and 1200 °C have been experimentally investigated using electron probe microanalyzer and X-ray diffraction. The σ1-Cr2Re3 and σ2-Cr2Ru phases with the same D8b crystal structure do not form a continuous intermetallic compound phase at 1100 °C and 1200 °C in the Cr-Re-Ru ternary system confirmed by experimental results. According to the

Phase equilibria and solidification behavior of the La-Pr-Fe and Ce-Pr-Fe ternary systems were carried out through experimental investigation and thermodynamic calculation. Phase transition temperatures and solidification microstructure of La-Pr-Fe and Ce-Pr-Fe ternary alloys were studied by means of differential thermal analysis (DTA) and scanning electron microscopy with energy dispersive spectra

The ε-Cu3Sn, η/η′-Cu6Sn5, Al3Ni and Al3Ni2 intermetallics have been produced as pure phases by the mushy zone resolidification in a temperature gradient. Powder XRD and SEM/EDX analysis were used for sample characterization. Heat capacity measurements have been performed in temperature ranges starting from 210 K up to temperatures close to the stability limits of the investigated phases. Based on the

Mg3(VO4)2 powder was synthesized via a simple solid-state reaction under air atmosphere, and X-ray diffraction was employed to investigate the cell parameters of the as-prepared powder. The cell parameters indicated that the sample was crystallized in the form of Cmca orthorhombic system with lattice parameters, a = 6.053 Å, b = 11.442 Å, and c = 8.330 Å. The high-temperature enthalpy changes in Mg3(VO4)2

Currently, there is a tendency towards breaking through conventional 5000 series aluminum alloys framework and designing heat-treatable Al–Mg based alloys with the improved mechanical properties. Here, based on a small amount of experimental work and our previously developed Integrated Computational Materials Engineering (ICME) framework, the authors systematically and efficiently optimize the Zn content

V2O3–CaO system is one of the fundamental systems in the fields of vanadium extraction and vanadium-containing alloys production. Due to the insufficient experimental study, the data of this system was limited. The present study was carried out between 1300 and 1500 °C (1573–1773 K) at the V2O3-rich region (>56 wt% V2O3), with the controlled partial pressure of oxygen (PO2) at 10-10 and 10–11 atm.

Because of the importance of thermodynamic behavior of Polycyclic Aromatic Hydrocarbon (PAH) compounds in coal tar pitch carbonization process, a thermodynamic model for the prediction of thermodynamic properties of PAH compounds is developed. Heat capacity functions as well as standard thermodynamic properties of PAHs in solid, liquid, and gas states are estimated using modified group additivity algorithms

With the new CALPHAD-type model proposed in our previous work, the viscosity of the Ag–Au–Cu system was re-optimized. Comparisons were made in the calculated viscosities of the Ag–Au and Ag–Cu liquid alloys at 1373 K among different models. It was found that the CALPHAD-type models perform better than the empirical models. The calculated viscosities of the Ag–Au–Cu liquid alloys with and without ternary

The Ludwig–Soret effect is a phenomenon wherein thermal diffusion is induced by a temperature gradient. The governing differential equation to explain this phenomenon has been derived phenomenologically based on the Onsager theorem in non-equilibrium thermodynamics. In this study, we applied the grain-boundary-phase (GBP) model to the Ludwig–Soret effect. This model has been originally proposed for

The third-generation thermodynamic database that adopts the physics-based models over a wide temperature range is being developed in an attempt to increase the predictability and reliability of the CALPHAD (Calculation of Phase Diagrams) method. As a case study, this work used the new CALPHAD models to reoptimize Cr, Ni, and the Cr–Ni system. For pure elements, the Gibbs free energy of solid phases

Based on the ab-initio calculations the thermodynamics of the Sb2Se3 intermediate phase was modeled and used in the calculations of the Sb–Se phase diagram together with the thermodynamic properties of liquid phase elaborated by the association model. The modeled heat capacity of Sb2Se3 phase shows excellent agreement with the experiment data available in the literature in the wide temperature range

The thermodynamic assessments of the U–Nb–Mo and U–Nb–Cr systems have been performed by using the CALPHAD (Calculation of Phase Diagrams) method on the basis of critical evaluation of phase diagram data reported in literature. The reported individual solution phases, i.e. liquid, (αU), (βU), γ, δ and two intermetallic compounds, i.e. MoU2 and NbCr2, have been modeled. The modeling covers the whole

The use of Boltzmann's transformation to numerically solve diffusion problems using CALPHAD databases is discussed and illustrated with examples. It is shown how it can be applied to problems involving multicomponent, multiphase systems with composition dependent molar volumes. The formation of Kirkendall porosity is also discussed.