Phase Diagram Calculation and Fabrication of Multi-component Zirconia-Based Ceramics

Ceria-yttria co-doped zirconia-based multi-components ceramics, with superfine alumina dispersed in the matrix, possess excellent fracture toughness, strength and thermal stability. However, the mechanical properties and microstructure are strongly dependent on the composition and the fabrication procedure, especially the composition of zirconia containing multi-component ceramics.

Calculation of RECl_3-CaCl_2-LiCl Phase Diagrams(RE=La, Ce, Pr, Nd)

Based on the assessment and optimization of nine experimental sub-binary phase diagramsand thermodynamic data (RECl3-LiCl, RECl3-CaCl2 and CaCl2-LiCl), four phase diagrams of theRECl3-CaCl2-LiCl systems are calculated and brieflly discussed.

New Method for the Calculation of Stable Phase Diagrams

Numerical methods commonly used for the calculating phase diagrams were listed. A new method to calculate stable phase diagrams was presented which possesse the advantages of both the New-ton Raphson method and the simplex method. This method is suitable for the calculation of the stable equilibria in complicated systems. For example. calculated results in comparison with experimental results as well as the prediction of new systems were shown in the present work

Phase diagram calculation and predication of Au–Pd–Zr ternary system

Au-Pd-Zr ternary alloy phase diagram at 25℃ was calculated by Panda phase calculation software,and the thermodynamic data were based on three binary alloy phase diagrams：Pd-Au,Au-Zr,and Pd-Zr.Five composition points in the ternary phase diagram were selected to predict the precipitation order.One（32Au-32Pd-36Zr） of the five composition points in ternary phase diagram was chosen to verify the correctness of the phase diagram calculation and the precipitation order by scanning electron microscopy（SEM）,energy dispersive spectroscopy（EDS）,and X-ray diffraction（XRD）.The unknown phase in XRD patterns was predicated by EDS and materials studio（MS） software.The experimental results show that there are seven key ternary reactions points and 17 phase regions in all isothermal sections at 25℃.The thermodynamic process and microstructure for the alloy phase can be described in order according to the vertical section in phase diagram.The phase compositions of the chosen one point are consistent with calculation prediction.The unknown phase in XRD patterns should be Zr_2AuPd by the first principle X-ray simulation.

Calculation of Interaction Parameters from Immiscible Phase Diagram of Alkali Metal or Alkali Earth Metal-Halide System by Means of Subregular Solution Model

In this paper, the interaction parameters in the subregular solution model, λ1 and λ2, are regarded as a linear function of temperature, T. Therefore, the molar excess Gibbs energy of A-B binary system may be reexpressed as follows:Gm^E=xAxB[(λ11+λ12T)+(λ21+λ22T)xB]The calculation of the model parameters, λ11, λ12, λ21and λ22, was carried out numerically from the phase diagrams for 11 alkali metal-alkali halide or alkali earth metal-halide systems. In addition, artificial neural network trained by known data has been used to predict the values of these model parameters. The predicted results are in good agreement with the .calculated ones. The applicability of the subregular solution model to the alkali metal-alkali halide or alkali earth metal-halide systems were tested by comparing the available experimental composition along the boundary of miscibility gap with the calculated ones which were obtained by using genetic algorithm. The good agreement between the calculated and experimental results across the entire liquidus is valid evidence in support of the model.

Theoritical and Experimental Studies on the Phase Equilibria and Phase Diagrams on the Salt-Water Systems

1 Introduction Salt lakes are widely distributed in the world,and salt lakes in China are mainly located in the area of the Qinghai-Xizang(Tibet),and the Autonomous Regions of Xinjiang and Inner Mongolia.There are more than 700salt lakes,each with an area larger than 1 km2,in the

Composition design of high yield strength points in single-phase Co-Cr-Fe-Ni-Mo multi-principal element alloys system based on electronegativity,thermodynamic calculations,and machine learning

A method which combines electronegativity difference,CALculation of PHAse Diagrams(CALPHAD) and machine learning has been proposed to efficiently screen the high yield strength regions in Co-Cr-Fe-Ni-Mo multi-component phase diagram.First,the single-phase region at a certain annealing temperature is obtained by combining CALPHAD method and machine learning,to avoid the formation of brittle phases.Then high yield strength points in the single-phase region are selected by electronegativity difference.The yield strength and plastic deformation behavior of the designed Co_(14)Cr_(30)Ni_(50)Mo_(6)alloy are measured to evaluate the proposed method.The validation experiments indicate this method is effective to predict high yield strength points in the whole compositional space.Meanwhile,the interactions between the high density of shear bands and dislocations contribute to the high ductility and good work hardening ability of Co_(14)Cr_(30)Ni_(50)Mo_(6)alloy.The method is helpful and instructive to property-oriented compositional design for multi-principal element alloys.

Re-assessment and Optimization of the Ga-M (M=In, Sb,Pb) Systems with Chemsage

The thermodynamic properties and the phase diagrams of the systems Ga-M (M = In, Sb, Ph) were critically re-assessed and optimized employing the software package ChemSage for the calculation of thermodynamicequilibria. The Redlich-Kister/Margules formalism was employed for all solution phases and sets of self-consistentthermodynamic parameters were obtained. The results of re-assessment and optimization are compared with previous work, they are in excellent agreement with most experimental data.

Integrating machine learning and CALPHAD method for exploring low-modulus near-β-Ti alloys

Traditional theoretical and empirical calculation methods can guide the design of β-and metastable β-alloys for bio-titanium. However, it is still difficult to obtain novel near-β-Ti alloys with low modulus. This study developed a method that combines machine learning with calculation of phase diagrams(CALPHAD) to facilitate the design of near-β-Ti alloys. An elastic modulus database of Ti–Nb–Zr–Mo–Ta–Sn system was constructed first, and then three features(the electron to atom ratio, mean absolute deviation of atom mass, and mean electronegativity) were selected as the key factors of modulus by performing a three-step feature selection. With these features, a highly accurate model was built for predicting the modulus of near-β-Ti alloys. To further ensure the accuracy of modulus prediction, machine learning with the elastic constants calculated was leveraged by CALPHAD database. The root mean square error of the well-trained model can be as low as 6.75 GPa. Guided by the prediction of machine learning and CALPHAD, three novel near-β-Ti alloys with elastic modulus below 50 GPa were successfully designed in this study. The best candidate alloy(Ti–26Nb–4Zr–4Sn–1Mo–Ta) exhibits an ultra-low modulus(36.6 GPa) after cold rolling with a thickness reduction of 20%. Our method can greatly save time and resources in the development of novel Ti alloys, and experimental verifications have demonstrated the reliability of this method.

Experimental investigation and thermodynamic assessment of La-Y-Ni ternary system in Ni-rich corner

La-Y-Ni alloys exhibit high discharge capacity due to the formation of AB_(3-3.8)-type(A=La,Y;B=Ni)intermetallic compounds.However,the stable composition and temperature range for this type of phase are rarely reported,which restrains the development of La-Y-Ni hydrogen storage alloys with stable structure and high capacity.This paper focuses on the phase equilibria of the La-Y-Ni ternary system in Ni-rich corner.The phase constitution,microstructure,and equilibrated composition were experimentally determined at 1273 and 1148 K using X-ray diffraction(XRD),scanning electron microscopy(SEM),and energy-dispersive spectroscopy(EDS).The solubilities of La and Y in the binary compounds were measured.Two ternary compounds,3R-LaY_(2)Ni_(9)with the structure of PuNi3 type and La_(0.5)Y_(0.5)Ni_(5)with the structure of CaCu5 type,existed at both temperatures.Based on the experimental data,the thermodynamic description of LaY-Ni system was assessed by Calculation of Phase Diagram method.The calculated isothermal sections agree with the experimental data.The thermodynamic database is helpful for the design of La-Y-Ni hydrogen storage alloys.

Experimental Study and Thermodynamic Optimization of the FeO-V_2O_3 System

Optimization of the phase diagram of FeO-V20a system is a part of an on-going research project to develop a self-consistent multi-component thermodynamic database for vanadium slag from hot metal. Due to the lack o{ ex- perimental data for optimization, a novel experimental investigation has been carried out by thermal analysis （DSC） with a series of slags on different V2 03 contents （i. e. 3mass%- 12mass%）. All available thermodynamic and phase diagram data for the binary systems have been simultaneously optimized with CALPHAD （Calculation of Phase Dia- grams） methods to give one set of model equations for the Gibbs free energy of the liquid slag as functions of compo- sition and temperature. The modified quasi-chemical model was used to describe the binary slag system. It was dem- onstrated that the calculated phase diagram with the optimized parameters was in good agreement with the experi- mental data.

Thermodynamic Modeling of KF-CrF3 Binary System

A comprehensive thermodynamic model of KF-CrF3 system was established. The intermediate phases K2Cr5F17, KCrF4, K2CrF5 and K3CrF6 were described by the stoichiometric compound model and the liquid phase by associated solution model. All the model parameters were optimized by the experimental phase equilibria data as- sisted by the first-principles prediction within the framework of the calculation of phase diagram（CALPHAD） me- thod. It is demonstrated that the calculated results are fairly consistent with the experimental data, thus we obtained a set of self-consistent and reliable thermodynamic parameters which could well describe the phase equilibria and thermodynamic properties of KF-CrF3 system.