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Oxidation resistance is the bottleneck to the development of high-performance Mo-based alloys for ultra-high temperature applications. In the present study, thermodynamic assessment of the Mo–O system was carried out using the CALPHAD method on the basis of experimental data in the literature. The derived set of self-consistent parameters gives good representation of the phase-equilibrium and thermodynamic...
This work includes very new experimental studies on pure NiSO4 with Differential Thermal Analysis (DTA), simultaneous Thermo Gravimetry (TG), and Dynamic Scanning Calorimetry (DSC). Literature only describes the decomposition of NiSO4, and all related multi-nary phase diagrams with nickel sulfate as a compound show a lack in data in the NiSO4-rich region. Indeed, our experiments demonstrate that NiSO...
The Cu–Ni nanoalloy phase diagram respecting the nanoparticle size as an extra variable was calculated by the CALPHAD method. The samples of the Cu–Ni nanoalloys were prepared by the solvothermal synthesis from metal precursors. The samples were characterized by means of dynamic light scattering (DLS), infrared spectroscopy (IR), inductively coupled plasma optical emission spectroscopy (ICP/OES),...
A classical thermodynamic approach has been used for describing the pseudomorphic growth in Mg/Nb multilayer films. The bi-phase diagram of these films has been predicted theoretically and the predictions were verified experimentally by growing multiple Mg/Nb thin films that were characterized through high resolution transmission electron micrograph (HRTEM) and X-ray diffraction (XRD) measurement...
The thermodynamic parameters of Co–Re and Co–Ru systems were assessed using the CALPHAD technique. Based on various experimentally measured diffusivities and the thermodynamic parameters, the atomic mobility for the fcc phase of Ni–Co–X (X=Re, Ru) system was assessed using the DICTRA software. Comprehensive comparisons between calculated and experimental diffusion coefficients showed that the experimental...
Development of an efficient process for recycling ferrous scrap containing Cu requires reliable thermodynamic knowledge of Fe–Cu based alloy system. It is shown that there still remain discrepancies in existing databases from known experimental data. In order to provide an accurate prediction tool for the process development, a CALPHAD type thermodynamic modeling for the Fe–Cu–C system is presented...
Based on the available experimental phase equilibria and thermodynamic data, the Sr–In and Sr–Bi systems have been assessed by means of the CALPHAD technique. The solution phases (Liquid, (αSr), (βSr), (In) and (Bi)) were modeled with the Redlich–Kister polynomial. All the intermetallic compounds (SrIn5, SrIn3, Sr2In5, SrIn2, Sr2In3, SrIn, Sr5In3, Sr3In, SrBi3, Sr11Bi10, αSr5Bi3, βSr5Bi3 and Sr2Bi)...
The CoNiGa ternary system has recently emerged as a promising alternative to currently used high temperature Shape Memory Alloys (SMAs), with possible applications in the aerospace and automotive industries. In this work, we use thermodynamic modeling based on the CALPHAD approach to investigate the thermodynamic properties, phase stability and shape memory properties of these alloys. The thermodynamic...
Thermodynamic modeling of the ZrO2–Gd2O3–La2O3 system was achieved through the use of the CALPHAD (CALculation of PHAse Diagram) approach to investigate the phase stability of pyrochlore (La1−xGdx)2Zr2O7, a promising candidate material for thermal barrier coating (TBC) applications. The thermodynamic description of the pyrochlore phase in ZrO2–Gd2O3–La2O3 was extrapolated from the constituent pseudo-binaries...
The interdiffusion coefficients in fcc Co–Cr–W alloys at 1373K have been determined from the concentration profiles across the solid–solid diffusion couples using the Whittle and Green method. On the basis of the experimental interdiffusion coefficients in this work, together with the critically reviewed experimental diffusivities available in the literature, atomic mobilities of Co, Cr and W in fcc...
The effect of short range ordering (SRO) on the Gibbs energy is discussed for the BCC phases within the framework of compound energy formalism (CEF). Although in the compound energy formalism, SRO is not explicitly described it is possible to include the contribution through the reciprocal parameter. Introducing the reciprocal parameter of the form Li,j:i,j:⁎:⁎ for the four sublattice models, one...
156 scientists from 24 countries participated in CALPHAD XLI, which was held in Berkeley, California, USA, June 3–8, 2012, with 74 morning and afternoon presentations, and 72 evening presentations. The topics covered during the conference were gathered in five categories: Modeling – Software; Kinetics – Microstructure; CALPHAD Assessments – Experiments; Ab initio; and Nuclear Fuel Materials. In this...
175 scientists from 25 countries participated in CALPHAD XLII Conference. It was held in San Sebastian, Spain, May 26–31, 2013, with 83 oral presentations, 84 posters and 4 software demonstrations. The topics covered during the conference were gathered in nine categories: Modeling and Software; Diffusion; Ab initio; CALPHAD Assessments and Experiments; Modeling of Al, Mg and Ni Materials; Metallic...
The Al–Cr–Fe phase diagram was studied in the compositional range of 50–100at% Al and partial isothermal sections were determined at 1160, 1100, 1075, 1042, 1000, 900, 800 and 700°C. In the low-Al part of the studied compositional region the isostructural high-temperature Al–Cr and Al–Fe γ1-phases form a continuous region of solid solutions. Both binary Al13Fe4 and Al5Fe2 were found to dissolve up...
Experimental investigations and Gibbs energy modelling of KCl–LiCl–UCl3 system employing CALPHAD method are reported. Gibbs energy modelling of the subsystems KCl–UCl3 and LiCl–UCl3 was carried out primarily using phase diagram data from the literature. For the Gibbs energy modelling of the KCl–LiCl subsystem, new phase boundary data corresponding to four terminal compositions (xLiCl=0.03, 0.05, 0...
Using density functional theory-based calculated formation and reaction enthalpies, we have examined the relative stability of a large number of likely oxide phases of typical ODS steels based on the Fe–Cr–Al–Ti–Y–O system. Calculated formation and reaction enthalpies are in good agreement with available measured values. The relatively more negative formation enthalpies of Y2O3, Y2TiO5, Y4Al2O9, Y...
The concept of High Entropy Alloy (HEA) is understood from the point of view of phase diagram calculation. The role of entropy of mixing on the phase stability is discussed for both ideal and non-ideal solid solution phases. The relative stability of a solid solution phase and line compounds is illustrated using hypothetical systems. Calculated binary and multicomponent phase diagrams are used to...
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