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

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 -24.7 kJ/mol(at), respectively. These data together with thermodynamic data and phase diagram information from literature served as input data for a CALPHAD-type