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ENGINEERING (1326 journals)                  1 2 3 4 5 6 7 | Last

Showing 1 - 200 of 1205 Journals sorted alphabetically
3 Biotech     Open Access   (Followers: 8)
3D Research     Hybrid Journal   (Followers: 21)
AAPG Bulletin     Hybrid Journal   (Followers: 8)
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Active and Passive Electronic Components     Open Access   (Followers: 7)
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Adıyaman Üniversitesi Mühendislik Bilimleri Dergisi     Open Access  
Adsorption     Hybrid Journal   (Followers: 4)
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at - Automatisierungstechnik     Hybrid Journal   (Followers: 1)
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ATZextra worldwide     Hybrid Journal  
AURUM : Mühendislik Sistemleri ve Mimarlık Dergisi = Aurum Journal of Engineering Systems and Architecture     Open Access  
Australasian Physical & Engineering Sciences in Medicine     Hybrid Journal   (Followers: 1)
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Beyond : Undergraduate Research Journal     Open Access  
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Bharatiya Vaigyanik evam Audyogik Anusandhan Patrika (BVAAP)     Open Access   (Followers: 1)
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Biotechnology Progress     Hybrid Journal   (Followers: 40)
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Black Sea Journal of Engineering and Science     Open Access  
Boletin Cientifico Tecnico INIMET     Open Access  
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Boundary Value Problems     Open Access   (Followers: 1)
Brazilian Journal of Science and Technology     Open Access   (Followers: 2)
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Cahiers Droit, Sciences & Technologies     Open Access  
Calphad     Hybrid Journal   (Followers: 2)
Canadian Geotechnical Journal     Hybrid Journal   (Followers: 32)
Canadian Journal of Remote Sensing     Full-text available via subscription   (Followers: 44)
Carbon Resources Conversion     Open Access   (Followers: 1)
Case Studies in Engineering Failure Analysis     Open Access   (Followers: 6)
Case Studies in Thermal Engineering     Open Access   (Followers: 6)
Catalysis Communications     Hybrid Journal   (Followers: 6)
Catalysis Letters     Hybrid Journal   (Followers: 2)
Catalysis Reviews: Science and Engineering     Hybrid Journal   (Followers: 8)
Catalysis Science and Technology     Hybrid Journal   (Followers: 9)
Catalysis Surveys from Asia     Hybrid Journal   (Followers: 3)
Catalysis Today     Hybrid Journal   (Followers: 7)
CEAS Space Journal     Hybrid Journal   (Followers: 2)
Cellular and Molecular Neurobiology     Hybrid Journal   (Followers: 3)
Central European Journal of Engineering     Hybrid Journal  
Chaos : An Interdisciplinary Journal of Nonlinear Science     Hybrid Journal   (Followers: 3)
Chaos, Solitons & Fractals     Hybrid Journal   (Followers: 3)
Chinese Journal of Catalysis     Full-text available via subscription   (Followers: 2)
Chinese Journal of Engineering     Open Access   (Followers: 2)
Chinese Science Bulletin     Open Access   (Followers: 1)
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Composite Structures     Hybrid Journal   (Followers: 295)
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Journal Cover
Journal Prestige (SJR): 0.832
Citation Impact (citeScore): 2
Number of Followers: 2  
  Hybrid Journal Hybrid journal (It can contain Open Access articles)
ISSN (Print) 0364-5916
Published by Elsevier Homepage  [3161 journals]
  • Thermal conductivity of the Mg–Al–Zn alloys: Experimental measurement
           and CALPHAD modeling
    • Abstract: Publication date: September 2018Source: Calphad, Volume 62Author(s): Lei Huang, Shuhong Liu, Yong Du, Cong Zhang Thermal conductivity in a series of annealed Mg–Zn, Al–Zn and Mg–Al binary alloys was studied by experimental investigation and CALPHAD (CALculation of PHAse Diagram) methodology. Microstructure and phase identification of the alloys were determined using scanning electron microscopy and X-ray diffraction techniques. Thermal conductivity was measured over the temperature ranges from 298 K to 498 K on a Netzsch LFA457 using laser flash method. Based on the obtained experimental data, the mechanism of thermal conductivity variation was proposed. Considering the available experimental data from literature and the present work, the thermal conductivities of the Mg–Al–Zn system including pure elements, intermetallics, solid solution phases and two-phase regions were evaluated using the CALPHAD method (CALculation of PHAse Diagram). A set of self-consistent parameters for description of the thermal conductivity in Mg–Al–Zn system was obtained. The calculated results using the obtained parameters and the available experiment data shows an excellent consistency.
  • Applications of CALPHAD modeling and databases in advanced lightweight
           metallic materials
    • Abstract: Publication date: September 2018Source: Calphad, Volume 62Author(s): Renhai Shi, Alan A. Luo This paper presents an overview on the application of CALPHAD (CALculation of Phase Diagrams) methodology in the design and development of advanced lightweight metallic materials including magnesium, aluminum, titanium, aluminum-based metal matrix composites, and high entropy alloys. In this work, CALPHAD methodology has been established and summarized from the construction of databases describing thermodynamics, atomic mobility, kinetics, thermo-physical properties (such as viscosity) to the application of computational design of lightweight materials. The examples in this paper have demonstrated the effectiveness and capability of CALPHAD methodology in accelerating the design of advanced lightweight materials by optimizing the compositions and various heat-treatment conditions, modifying the evolution of microstructures during processing, and finally predicting the mechanical properties (e.g., yield strength and hardness) of the lightweight components. Although the examples are given in lightweight alloys for structural applications, the fundamental methodology and modeling principles are applicable to all materials and engineering applications. Thus, the future of the advanced material design will be strongly based on development of CALPHAD methodology such as the construction of reliable databases coupled with CALPHAD-based models for various applications.
  • Development and applications of the TCAL aluminum alloy database
    • Abstract: Publication date: September 2018Source: Calphad, Volume 62Author(s): Hai-Lin Chen, Qing Chen, Anders Engström This paper presents a multicomponent thermodynamic database specifically developed for aluminum alloys, TCAL. The database development is briefly elucidated, including model selection and modeling of both stable phases and metastable precipitates, thermodynamic assessment of individual binary and ternary systems, extrapolation of quaternary systems and validation using experimental data from multicomponent alloys. Examples of assessments and calculations are demonstrated for typical systems. Scheil and equilibrium simulations are performed using the database for predicting or interpreting phase formation and formation sequence during solidification, as well as phase fractions and phase compositions. We also explore the possibility of using such simulations for evaluating castability, such as casting shrinkage and susceptibility to hot tearing. We furthermore demonstrate the application of CALPHAD calculations in semisolid forming. Calculations using TCAL, together with a compatible atomic mobility database, are employed to choose or optimize temperature and time for solution treatment and to simulate precipitation kinetics during age hardening.
  • Thermodynamic optimization of Si-Zr-N system using Calphad approach
           coupled with ab initio methods
    • Abstract: Publication date: September 2018Source: Calphad, Volume 62Author(s): Soumya Sridar, Ravi Kumar, K.C. Hari Kumar Gibbs energy model parameters for Si-Zr-N system were obtained using Calphad approach coupled with ab initio calculations. The enthalpies of formation of α and βSi3N4 in Si-N system and Zr5Si3N end-member in Si-Zr-N system were calculated using density functional theory (DFT). The finite temperature thermodynamic properties were calculated using quasiharmonic approximation (QHA). The computed heat capacities were fitted to appropriate expressions valid down to 0 K. The ab initio thermochemical data obtained in the present work and the experimental thermochemical and constitutional data from literature were used for the thermodynamic optimization of Si-N and Si-Zr-N systems. The calculated phase equilibria and thermodynamic properties are in good agreement with the input data.
  • Assessment of atomic mobility for BCC Ti-Mn and Ti-Al-Mn alloys
    • Abstract: Publication date: September 2018Source: Calphad, Volume 62Author(s): Hao Dong, Jingya Wang, Guanglong Xu, Lian Zhou, Yuwen Cui The atomic mobility in BCC Ti-Mn and Ti-Al-Mn alloys was assessed by using the DICTRA software after critically evaluating all available experimental diffusion data. Good agreements were obtained from the comprehensive comparisons between the calculated and experimental diffusion coefficients. The interdiffusion behaviour was further well predicted, confirming the reliability of the present mobility parameters.
  • Experimental investigation and thermodynamic calculation of Ti-Co-Hf
    • Abstract: Publication date: September 2018Source: Calphad, Volume 62Author(s): X.M. Huang, W.J. Zeng, J.L. Liu, G.M. Cai, S.H. Liu, H.S. Liu, Z.P. Jin Phase relationship of Ti-Co-Hf ternary system, which may contribute to the development of both new Ti-based biomaterials and Co11Hf2 based rare-earth-free magnetic materials, have been studied by using Ti-Co-Hf diffusion triple and selected equilibrated alloys. Isothermal sections of the Ti-Co-Hf ternary system at both 1173 and 1073 K were experimentally determined by means of electron probe microanalysis (EPMA), scanning electron microscope (SEM) and X-ray diffraction (XRD). Meanwhile, structure refinements of three continuous solid solutions, i.e. Co(Ti, Hf)2, Co2(Ti, Hf) and BCC_B2 which were formed between CoTi2 and CoHf2, Co2Ti(c) and Co2Hf as well as CoTi and CoHf, respectively, were performed by Rietveld method. The stable temperature range of Co11Hf2 was revised to be from 1310 ± 12.5–1516 K. And Ti (about 3.7 at%) partly dissolves in Co23Hf6 at 1173 K while the solubility of Hf in Co3Ti at both 1173 and 1073 K is relatively limited. Based on the available data of binary system, thermodynamic modeling of Ti-Co-Hf ternary system was carried out, with Co(Ti, Hf)2, Co2(Ti, Hf) and BCC_B2 being respectively described with models, (Co, Hf)1(Co, Ti, Hf)2, (Co, Ti, Hf)2(Co, Ti, Hf)1 and (Co, Ti, Hf, VA)0.5(Co, Ti, Hf, VA)0.5. A set of self-consistent thermodynamic parameters, which can reasonably reproduce the measured results, has been obtained.
  • Phase equilibria of the Co-Cu-Zn system at 600 °C and
           450 °C
    • Abstract: Publication date: September 2018Source: Calphad, Volume 62Author(s): Yongxiong Liu, Manxiu Zhao, Zhi Li, Bihong Chen, Fucheng Yin The 600 °C and 450 °C isothermal sections of the Co-Cu-Zn ternary system have been investigated experimentally by means of scanning electron microscopy coupled with energy dispersive x-ray spectroscopy, and x-ray diffraction. Five three-phase regions were confirmed in the 600 °C isothermal section and six three-phase regions existed in the system at 450 °C. The γ-Co5Zn21 and Γ-Cu5Zn8 phases formed a continuous solid solution, which is designated as the γ/Γ phase. No ternary compound was found in the present work. The solubility of Co in δ and β is up to 1.8 and 8.8 at% respectively, and the maximum solubility of Cu in γ1 and β1 is 14.7 and 7.9 at% respectively at 600 °C. The maximum solubility of Co in ε and β ´ is 8.5 and 6.7 at% respectively, and the solubility of Cu in γ2, γ1 and β1 is up to 12.9, 14.4 and 11.2 at% respectively at 450 °C.
  • Thermodynamic re-assessment of binary Cr-Nb system down to 0 K
    • Abstract: Publication date: September 2018Source: Calphad, Volume 62Author(s): Yuxun Jiang, Setareh Zomorodpoosh, Irina Roslyakova, Lijun Zhang Based on the recently proposed physically-based segmented model, the descriptions for Gibbs energy of pure Cr and Nb down to 0 K were first established. After that, a thermodynamic re-assessment of binary Cr-Nb system down to 0 K was then performed by taking into account all the experimental phase equilibria and thermodynamic properties. Especially, the experimental heat capacities of Cr2Nb at low temperatures ignored in previous assessments were utilized in the present assessment. The calculated phase equilibria and thermodynamic properties according to the presently obtained thermodynamic descriptions of binary Cr-Nb system agree well with most of the experimental data, and show better agreement than the previous assessments.
  • The inclusion of organic acids dissociation in the prediction of
           liquid-liquid equilibrium data
    • Abstract: Publication date: September 2018Source: Calphad, Volume 62Author(s): A. Noumir, K. El hami, B. Saad Advances in thermodynamic equilibrium have led to the recent development of binary, ternary and quaternary systems including electrolytes. However, a precise determination of phase equilibrium must consider the physical-chemical aspects of the components that will can to take place in a mixture. A solute is liable to dissociate hence the need to take this consideration into account. The chosen organic acids have attracted much attention in the research works but unfortunately, their dissociation into the aqueous phase has not been taken into the calculation of phase equilibrium. The present research work focuses on the development of the calculation of the phase equilibrium methods by including the dissociation of the chosen organic acids, for predicting the liquid-liquid equilibrium (LLE) data from the binary parameters for various ternary systems composed of {water-phosphoric acid-methylisobutylketone},{water-acetic acid-cumene},{water-propionic acid-cumene},{water-formic acid-isoamyl acetate} and {water-butyric acid-isoamyl acetate} at 298.15 K and normal atmospheric pressure, so as to be able to design electrolytes having specific properties. This requires a modeling framework that is based upon the fundamental laws and models of physics. Therefore, in our study, we used the Extended UNIQUAC model to predict the LLE data. We are newly investigating the effect of including the dissociation of the picked organic acids on prediction of phase equilibrium. The results have been compared with authors who consider no dissociation of organic acids, where they have been satisfactory.
  • Diffusion and atomic mobility of BCC Ti-Al-Nb alloys: Experimental
           determination and computational modeling
    • Abstract: Publication date: September 2018Source: Calphad, Volume 62Author(s): Yuanyu Gu, Fujun Fan, Yanhua Guo, Guanglong Xu, Hui Chang, Lian Zhou, Yuwen Cui Diffusion behavior in BCC Ti-Al-Nb ternary alloys was investigated at 1473 K by the experimental solid-state diffusion couple technique. The extraction of inter- and impurity diffusion coefficients, by the Whittle-Green and generalized Hall methods respectively, enables the diffusion properties of BCC Ti-Al-Nb alloys to be constructed at the Ti-rich corner. The determined diffusion data, together with those from the literature, have been thoroughly evaluated and then assessed to develop the atomic mobility for the BCC Ti-Al-Nb ternary alloys. The validated mobility parameters have been applied to predict a full diffusion picture of the Ti-Al-Nb BCC alloys and interesting interdiffusion behavior of the diffusion experiments.
  • Thermodynamic calculation of the T 0 curve and metastable phase diagrams
           of the Ti–M (M = Mo, V, Nb, Cr, Al) binary systems
    • Abstract: Publication date: September 2018Source: Calphad, Volume 62Author(s): Biao Hu, Yu Jiang, Jiong Wang, Bin Yao, Fanfei Min, Yong Du Based on the experimental data available in the literature, the β-α′/α′′ martensitic transformation and athermal ω formation of the Ti–M (M = Mo, V, Nb, Cr, Al) binary systems at low temperature are thermodynamically described. According to β-α′/α′′ martensitic transformation and metastable ω phase formation temperatures, thermodynamic parameters of these systems are assessed by means of the CALPHAD (CALculation Phase Diagram) approach supported by first-principles calculations. In addition to the metastable ω phase, only solution phases, i.e. liquid, α(hcp), β(bcc) or γ(fcc) are included and their thermodynamic parameters are adopted in the literature or revised in this work. The metastable phase diagrams of the Ti–M (M = Mo, V, Nb, Cr, Al) systems with T0(β/α) and T0(β/ω) curves are calculated using the obtained parameters. Comparisons between the calculated results and experimental data reported in the literature show that almost all the reliable experimental information can be satisfactorily accounted for by the present modeling.
  • "Invited Paper" Computer-aided alloy designs of grade 600 MPa reinforced
           steel bars for seismic safety based on thermodynamic and kinetic
           calculations: Overview
    • Abstract: Publication date: September 2018Source: Calphad, Volume 62Author(s): Jae-Hyeok Shim, Byoungchul Hwang, Myoung-Gyu Lee, Joonho Lee In order to satisfy the demands for both safety and global warming reduction, a high-strength seismic reinforced steel bar is required in the structural steel market. Recent developments in computational thermodynamics and related application software have made it possible to design a suitable material as well as support engineers of steel manufacturing companies in the production of the designed material with minimum benchmarks in practical operations. This paper reports our recent success in developing grade 600 MPa reinforced steel bars for seismic safety in South Korea. First, conventional alloy design based on CALPHAD-type computational thermodynamics was carried out. For this purpose, a typical alloy system of Fe-0.30C-0.23Si-1.37Mn-0.14V-0.22Cu (in wt%) was selected, and thermodynamic and kinetic calculations were carried out using MatCalc and JMatPro software. Second, in order to reduce V content in the steel for economic reasons, a cooling process designed using finite element (FE) simulation based on the thermodynamic database was performed. For this application, Fe-0.34C-0.22Si-1.34Mn-0.04 V (in wt%) alloy was chosen, and the FE software ABAQUS was applied for modeling the TempCore process. The mechanical properties of the steel products with a diameter of 32 mm produced based on the simulated results satisfy the required properties for grade 600 MPa seismic reinforced steel bars.
  • Experimental investigation of the phase equilibria of the La–Ti–Zn
           system at 600 and 450 °C
    • Abstract: Publication date: September 2018Source: Calphad, Volume 62Author(s): Changjun Wu, Sailin Fan, Haoping Peng, Ya Liu, Jianhua Wang, Xuping Su A series of La–Ti–Zn alloys was designed to investigate the 600 and 450 °C isothermal sections of the La–Ti–Zn system based on examination by scanning electron microscope (SEM) equipped with energy dispersive X-ray spectrometer (EDS) and X-ray powder diffraction (XRD). No ternary compound was found in the system. Nine three-phase regions were identified at both the 600 and 450 °C sections. Five Ti–Zn intermetallic compounds, TiZn16, Ti3Zn22, TiZn3, TiZn and Ti2Zn were observed in the present work. It was found that TiZn3 may not be a strictly stoichiometric compound. La does not dissolve in any of Ti–Zn binary compounds and the solubility of Ti in La-Zn binary compounds was ≤ 0.3 at%. The TiZn3 phase can equilibrate with LaZn13, LaZn11, La2Zn17, and La3Zn22, while TiZn can achieve equilibrium with La3Zn22, LaZn5, LaZn4, and LaZn2.
  • Enthalpies of formation of rare-earth borides from first principles.
           Comparison with experimental values
    • Abstract: Publication date: September 2018Source: Calphad, Volume 62Author(s): Catherine Colinet, Jean-Claude Tedenac Calculations based on the density functional theory have achieved considerable reliability for the prediction of the properties of materials. In the present work, we have obtained enthalpies of formation of binary intermetallic compounds of boron with the rare-earth elements. These values have been calculated using the Vienna ab-initio simulation package in the generalized gradient approximation. In the Y-B system, we predict that Y2B5 in the mP28-Gd2B5 type structure is thermodynamically stable. We have compared the calculated enthalpies of formation of compounds to the values obtained with calorimetric methods. An excellent agreement is observed for some compounds: YB4, LaB6, LaB4, PrB4, and NdB4. However, the experimental values of the formation enthalpies of the rare earth diborides are systematically less exothermic than the calculated values except for the ScB2 compound where the experimental value is considerably more negative than the calculated one. The evolution of the enthalpies of formation along the series Sc, Y, La and La to Gd to Lu is discussed. The behaviour of the Y and Gd with respect to boron is found to be very similar. In a lesser extent, it is the same for the Sc and Lu with respect to boron.
  • Thermodynamic reassessment of the Ni–In system using ab-initio data for
           end-member compound energies
    • Abstract: Publication date: September 2018Source: Calphad, Volume 62Author(s): Thiago T. Dorini, Luiz T.F. Eleno The main goal of the present reassessment is to update the thermodynamic description of the Ni–In (Nickel–Indium) binary system using experimental and ab-initio data from the literature, following the Compound Energy Formalism (CEF) within the scope of the CALPHAD method. All end-member energies were taken from ab-initio calculations, with adjustments in some cases in order to better fit experimental evidence. The new assessment fixes problems with the description of the liquid phase, avoiding the restabilization of the ζ-phase and pushing the restabilization of the δ-phase to higher temperatures. We follow the last optimization of the system and discuss the choice to model the ζ′-Ni13In9 phase as a line compound, based on a recent experimental investigation. The new thermodynamic description compares well with experimental data and is suitable to a lead-free solder multicomponent database.Graphical abstractfx1
  • Experimental and thermodynamic investigations regarding the effect of
           chromium on the carbides population in cast {Ni(bal.)-0.4C-6Ta-xCr} alloys
           with x varying from 0 to 50 wt%
    • Abstract: Publication date: September 2018Source: Calphad, Volume 62Author(s): Patrice Berthod, Zohra Himeur Involving a particularly strong carbide-former metallic element, the tantalum carbides are potentially very stable at elevated temperatures in term of volume fraction and morphology. The TaC phase represents a major strengthening way to allow cast chromium-rich superalloys resisting mechanical stresses at elevated temperatures. They are exploited in recent high performance cobalt-based superalloys but seemingly not in nickel-chromium refractory alloys. Earlier studies showed that the stability of TaC in Ni-Cr alloys is not so good as in the Co-Cr ones, and they evidenced that chromium carbides may compete with TaC in the formation of the carbides population. A possible way to optimize the presence of TaC in Ni-Cr alloy may consist in rating the chromium content to an ideal value but preliminary knowledge about the TaC dependence on the Cr content is compulsory. The aim of this work is precisely the investigation of the effect of the content in chromium on the appearance and stability of the TaC phase in Ni-Cr alloys, by the means of thermodynamic calculations and real experiments in parallel. A global system Ni(bal.)-xCr-0.4C-6Ta compositions (with x varying from 0 to 50 wt%) was chosen. Thermodynamic calculations were performed to know the theoretic metallurgical states inside the considered x range. These theoretic results being dependent on the suitability of the used database, real experiments of verifications were also carried out for a selection of six alloys (x = 0, 10, 20, 30, 40 and 50 wt%). The alloys prepared by respecting these compositions were cast and isothermally exposed at high temperature (1400 and 1510 K), then subjected to metallographic characterization. For the used database the calculated results showed that no TaC should never appear whatever their Cr content, while TaC were really observed in the as-cast and aged versions of the alloys containing 20 wt%Cr and more, but never alone since chromium carbides were systematically also present. When the Cr content in the alloy is too low, the TaC are rare or even no present. This allowed concluding first that the database used for the calculations needs serious improvements, followed by tests with, as first criteria of quality, a good correspondence with the present experimental results. Second, the presence of Cr in quantity high enough is surprisingly compulsory to obtain TaC carbides in quantity high enough, but it is no possible to avoid the appearance of chromium carbides. Obviously, other ways than Cr adjustments must be found to obtain TaC in nickel-based alloys as the single carbide phase and in quantity high enough to achieve high mechanical properties at high temperature.
  • Thermodynamic evaluation of the germanium-lutetium and
           dysprosium-germanium binary systems
    • Abstract: Publication date: September 2018Source: Calphad, Volume 62Author(s): Khadija Achgar, Najim Selhaoui, Abdellah Iddaoudi, Rkia Tamim, Hassan Azza, Lahcen Bouirden The Ge-Lu and Dy-Ge binary systems have been optimized using the available experimental data on phase diagrams and thermodynamic functions by means of the CALPHAD approach. The Ge-Lu system contains seven phases based on six intermetallic compounds: Ge1.8Lu, Ge3Lu2, Ge5Lu4, Ge10Lu11, Ge4Lu5, and Ge3Lu5, which were all treated as stoichiometric compounds. For the Dy-Ge system seven intermetallic compounds were found: Dy5Ge3, Dy5Ge4, DyGe, Dy2Ge3, Dy3Ge5, DyGe2 and DyGe3. These phases were stoichiometric except Dy5Ge3 that has a homogeneity range, was treated by a two-sublattice model with substitution in each sublattice. A solution model has been used for the description of the excess term of the Gibbs energy for the liquid phase and the solid solution for the Dy-Ge system. The Ge-Lu system was examined using two different descriptions of the liquid phase: exponential dependence of temperature (Kaptay model) and linear dependence (Redlich-Kister model). The calculations based on the thermodynamic modeling are in good agreement with the phase diagram data and experimental thermodynamic values available in the literature. The process of modeling allows us to calculate the phase equilibria and thermodynamic properties of the liquid phase and intermetallic compounds for the first time. The results obtained are reported in a series of figures and tables in this manuscript.
  • Study of the solubility of Pb, Bi and Sn in aluminum by mixed CALPHAD/DFT
           methods: Applicability to aluminum machining alloys
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Laurent Pilote, Aïmen E. Gheribi, Patrice Chartrand The aim of this work is a formulation of a thermodynamic model for the development of new aluminum machining alloys. The three additives Bi, Pb and Sn have proven to help machining. Hence, a review of the literature showed that the liquid phase equilibria and thermodynamic data for the three binary systems Al-Bi, Al-Pb and Al-Sn is very thorough but the limited information for the FCC solution required the use of Density Functional Theory (DFT) to predict thermodynamic data. The partial heat of mixing of these three machining additives in Al(FCC) are obtained and the results helped to improve the thermodynamic model using the CALPHAD method. It was shown that for all three binary systems, the thermodynamic data obtained at three fixed compositions and that obtained for a very dilute solution gave different enthalpy curves. The thermodynamic model was used to compute the ternary systems Al-Bi-Pb, Al-Bi-Sn and Al-Pb-Sn and small adjustable parameters were added to reproduce the literature data.
  • The light alloy Calphad databases PanAl and PanMg
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Rainer Schmid-Fetzer, Fan Zhang Thermodynamic databases for multi-component aluminum alloys, PanAl, and magnesium alloys, PanMg, are reviewed and applications are highlighted. Precipitation simulations by combining thermodynamic and mobility databases for Al and Mg alloys with the PanPrecipitation module of Pandat are also demonstrated. These simulations can serve as virtual experiments to understand the effects of alloy composition and heat treatment condition on the target properties therefore provide guidance for the design of real experiments, save time and reduce cost. For PanAl the focus in this work is on 7xxx alloy and high throughput calculation (HTC) to understand/predict the effects of major and minor alloying elements on the selected properties of an alloy. For PanMg applications are exemplified in a wider spectrum of Mg alloy design and related processing parameters and the usefulness of the CALPHAD modeling tool in Mg technology is demonstrated.
  • Summary report of CALPHAD XLV - Awaji Island, Japan, 2016
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Tetsuo Mohri, Nozomi Kadowaki
  • Re-evaluation of the thermodynamic equilibria on the zirconia-rich side of
           the ZrO2-YO1.5 system
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Mohammad Asadikiya, Paniz Foroughi, Yu Zhong The thermodynamic database of ZrO2-YO1.5 system, which has been extensively studied by many groups, was re-assessed and improved particularly on the ZrO2-rich side of the system. Due to sluggish kinetics and diffusionless transformations in the ZrO2-rich side of ZrO2-YO1.5 system, providing accurate phase diagram and thermochemical data had become problematic. The newly developed thermodynamic database shows well agreement with the related experimental data, which were wisely evaluated and carefully selected to ensure the accuracy of the developed database. Applying the CALPHAD (CALculation of PHAse Diagrams) approach, the interaction parameters of the cubic, tetragonal, monoclinic, and liquid phases were optimized to develop a complete and self-consistent thermodynamic description of the ZrO2-YO1.5 system. The Gibbs energy model for the monoclinic phase was also modified to a regular solution. The improved thermodynamic database of the ZrO2-YO1.5 system can give more accurate modeling results, especially for the ZrO2-rich side of the system, which has critical applications.Graphical abstractfx1
  • Experimental and thermodynamic assessment of the Gd-Ti-Zr phase diagram
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): N. Mattern, J.H. Han, R. Nowak, O. Fabrichnaya, I. Kaban, O. Shuleshova, N. Sobczak The phase diagram of the ternary Gd-Ti-Zr system has been investigated. The phase equilibria behave as a pseudo-binary Gd-(Ti, Zr) system with the solid state been characterized by the coexistence of elemental Gd and (Ti, Zr) solid solution phase with low solubility (< 1 at%) of the other elements. A continuous eutectic line connects the eutectic points of the binary Gd-Ti and Gd-Zr terminal systems. The stable miscibility gap of the liquid phase of the Gd-Ti system extends up to 15 at%Zr into the ternary alloy system. The liquidus line and phase sequence were experimentally assessed for Gd20Ti40Zr40, Gd40Ti20Zr40 and Gd40Ti50Zr10 by in situ high energy synchrotron X-ray diffraction at elevated temperatures. Based on the experimental data a thermodynamic description of the ternary Gd-Ti-Zr system is derived.Graphical abstractfx1
  • Thermodynamic modeling of the La-Te system aided by first-principles
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Yong-Jie Hu, Jorge Paz Soldan Palma, Yi Wang, Samad A. Firdosy, Kurt E. Star, Jean-Pierre Fleurial, Vilupanur A. Ravi, Zi-Kui Liu A complete thermodynamic description of the La-Te binary system is developed by means of CALculation of PHAse Diagram (CALPHAD) method in combination with available experimental data in the literature and the present first-principles calculations based on density functional theory. The intermetallic phases with homogeneity ranges, La3-xTe4 and LaTe2-x, are modeled using a two-sublattice (La,Va)3(Te)4 model and a three-sublattice (La)1(Te)1(Te,Va)1 model based on their structure features, respectively. The intermetallic phases, LaTe and LaTe3, are treated as stoichiometric compounds. The thermodynamic properties of the intermetallic compounds and their corresponding end members at finite temperatures are predicted using first-principles quasi-harmonic approach. The associate solution model is used to describe the short-range ordering behavior of the liquid phase. The calculated phase diagram agrees well with the available phase equilibrium data in the literature.
  • Invited paper: Kinetic diffusion multiple: A high-throughput approach to
           screening the composition-microstructure-micromechanical properties
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Shu Mao, Chuanyun Wang, Na Li, Jingya Wang, Yi Chen, Guanglong Xu, Yanhua Guo, Yuwen Cui We introduced a strategic "Kinetic Diffusion Multiple" (KDM) that undergoes interdiffusion annealing followed by realistic thermal treatment. The blended spectra of phases and microstructures subjected to treatment in deeply grooved composition gradients enables the microstructure and micromechanical properties of structural materials to be surveyed by high-spatially resolved micro-analysis along the composition arrays. The KDM was demonstrated as a robust high-throughput methodology that enables rapid screening of the composition-microstructure-micromechanical/properties relationships for different metallic materials. It has also proven great success at elucidating the lasting effects of alloying elements and diffusion flux on microstructure, micromechanical properties, phase transformation, and their interrelationships as a whole.Graphical abstractfx1
  • Phase equilibria in the ZnO-“FeO”-SiO2-CaO system at Po2 10−8 atm
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Hongquan Liu, Zhixiang Cui, Mao Chen, Baojun Zhao Experimental investigations on the phase equilibria in the ZnO-“FeO”-SiO2-CaO system have been carried out with 2, 4 and 6 wt pct CaO at 1523, 1543 and 1573 K under Po2 10−8 atm. The experimental techniques involve high-temperature equilibration, quenching and electron probe X-ray microanalysis. The results indicate that when CaO content in the liquid phase increases, the liquidus temperature increases in the spinel primary phase field and decreases in the SiO2 primary phase field. The partitioning of ZnO shows that ZnO concentration in the liquid phase is higher than that in the spinel phase. The phase equilibrium information can be used to assist the industry processes and also for the development of the thermodynamic database.
  • Experimental investigation and thermodynamic assessment of the Al-Co-Ni
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Yao Wang, Gabriele Cacciamani The Al-Co-Ni system is essential to both Co- and Ni-based superalloys. In this study phase relationships among A1, L12 and B2 at 800 °C have been investigated by using equilibrated alloys. Four samples were prepared and annealed at 800 °C for 14 days. SEM-EDXS and XRD were used to analyze the annealed samples. The results indicated that two-phase L12+B2 and three-phase A1+L12+B2 regions exit.A thermodynamic reassessment of the entire Al-Co-Ni system has been made according to the CALPHAD method. Compared to the previous assessments, more recent experimental results have been considered. In the Al-Co binary system, the phase named Y-Co4Al13 has been added on the basis of the available literature. The order-disorder model has been adopted to describe the A1/L12 and A2/B2 phase relations, respectively. Three ternary compounds in the Al-rich region have been introduced. Three-sublattice model has been selected to describe the τ1 phase with a considerable solubility extension. Thermodynamic interaction parameters have been optimized, considering the available experimental data. In this work several diagrams were calculated, which can fit experimental results in the whole composition range. A satisfactory agreement was obtained. As a result phase equilibria in the interested ferromagnetic shape memory alloys are calculated.
  • Experimental and computational study of diffusion mobilities for the bcc
           phase in the Fe-Al-(Si, Mn) systems
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Weisen Zheng, Jingya Wang, Yanlin He, Xiao-Gang Lu, Lin Li The electrical steel has attracted considerable attention due to the excellent soft magnetic properties, which can be improved by the addition of alloying elements such as Al, Si and Mn. To increase element contents, the hot-dipping and diffusion-annealing method has been developed. The method requires detailed insight on the diffusion behavior of the alloy system. In the present work, the re-assessment of the diffusion mobilities for the bcc phase (including both bcc_A2 and bcc_B2 phases) in the Fe-Al system were firstly performed based on the critical evaluation of the available experimental data. By applying the diffusion-couple method, the interdiffusion coefficients in bcc_A2 Fe-Al-Si alloys were determined and used to optimize the diffusion mobilities. The bcc_A2 Fe-Al-Mn diffusion couples were also designed to verify the diffusion mobilities. Comparison between the model-predicted and experimental diffusion data such as diffusion coefficients, concentration profiles and diffusion paths confirms the reliability of the present mobility parameters.
  • Assessment of atomic mobilities for fcc Co–Ti–V alloys
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Jingfeng Zhang, Yong Du, Yuling Liu, Weibin Zhang, Dandan Liu, Chong Chen Based on the experimental interdiffusion coefficients from our previous work and the critically reviewed experimental diffusivities available in the literature, the atomic mobilities of Co, Ti and V in fcc Co–Ti–V alloys were assessed by means of DICTRA (DIffusion Controlled TRAnsformation) software. Askill's empirical relations were utilized to assess the self-diffusion coefficients of fcc Ti and fcc V. Comprehensive comparisons between the DICTRA-calculated diffusivities and the experimental data indicate that the presently obtained atomic mobilities can reproduce most of the diffusivities in binary and ternary systems. In addition, a further verification on the obtained atomic mobilities was carried out through comparing the DICTRA-simulated concentration profiles/diffusion paths of the diffusion couples with the corresponding experimental ones. This work contributes to the establishment of a kinetic database for multi-component cemented carbide.
  • The Thermodynamic Database Database
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Axel van de Walle, Chiraag Nataraj, Zi-Kui Liu This paper describes an effort to organize the condensed phases thermodynamic data freely available in electronic form within the scientific literature through the design of a special-purpose search engine indexing data electronically available in the “thermodynamic database” (TDB) format. This focus is motivated by the fact that it is widely used and can be readily read or imported into most thermodynamic modeling software. This form of data also provides a rather complete thermodynamic description of a given system and thus enables researchers to generate any phase diagram cross-section of interest, a capability typically not available in traditional phase diagram handbooks. For convenience, users can quickly preview selected cross sections directly online. In designing this system, special emphasis was devoted to ensuring that the bibliographic references of the original data sources are transparently reported and to providing links to the original data sources, rather than the data itself, in order to enforce access rights. This effort was made possible by combining and building upon a number of key components, such as the CALPHAD journal's supplementary information section, the NIMS database, the NIST materials data repository, the Crossref bibliographic service, and various thermodynamic (OpenCalphad, ATAT) and graphical (gnuplot, XTK) software.Graphical abstractfx1
  • Thermodynamic description of the Ni-Mo-W system and interdiffusion study
           of its fcc phase
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Yang Wang, Jingjing Wang, Hao Wang, Xiao-Gang Lu, Lijun Zhang The thermodynamic description of the Ni-Mo-W system has been updated and thereafter the ternary fcc Ni-Mo-W diffusion couples annealed at 1473 K for 72 h have been scanned to measure the composition profiles by using electron probe microanalysis (EPMA). By analyzing the composition profiles using the Whittle-Green method, the interdiffusion coefficients were deduced at the intersections of every two diffusion paths. These data were then combined with the thermodynamic description to determine the diffusion mobilities of Ni, Mo and W by means of DICTRA software. The calculated composition profiles and diffusion paths were carefully compared with the experimentally measured data, and an excellent agreement has been achieved. A previous conclusion that Mo diffuses faster than W in the Ni-base alloys was confirmed in the present work. In addition, Co promotes the diffusion of Mo whereas both Cr and W retard its diffusion in the Ni-base alloys containing 5.0 at% Mo. Both Co and Mo retard the diffusion of W in the Ni-base alloys containing 5.0 at%W.
  • Evaluation of the genetic algorithm performance for the optimization of
           the grand potential in the cluster variation method
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Y. Tamerabet, F. Adjadj, T. Bentrcia Due to the importance of phase diagrams in a wide range of material based industries, additional efforts should be dedicated to their elaboration techniques. The cluster variation method is a promising technique to model the entropy within different plane lattices and is recognized by the materials physics community as a powerful modeling framework. Motivated by the efficiency of genetic algorithms in solving numerous types of optimization problems, our aim in this work is to investigate their performance in minimizing the grand potential in the context of the cluster variation method. A comparison is conducted with respect to numerical iterative techniques namely the Newton-Raphson and natural iteration methods, where many performance criteria are computed and compared. The obtained results allow the ranking of the considered approaches according to their performance measures and suggest a more profound investigation of metaheuristics particularly for complicated cluster structures in the future.
  • Experimental investigation and thermodynamic re-assessment of the ternary
           copper-nickel-lead system
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Fiseha Tesfaye, Iina Vaajamo, Joseph Hamuyuni, Daniel Lindberg, Pekka Taskinen, Leena Hupa Due to their high corrosion resistance and thermal stability, Cu-Ni-alloys have essential role in many materials engineering applications. Lead is an alloying element in these alloys although it may also be considered as an impurity in certain cases. In copper rich alloys, lead tends to diffuse into the grain boundaries and weaken the hot-working properties. In addition to alloys design, accurate knowledge of phase relations and solubilities in the ternary Cu-Ni-Pb system has important role in improving the copper and nickel smelting and refining processes.In the present work, an isothermal equilibration technique was used to measure the mutual solubilities of liquid lead and solid CuNi foil in the temperature range 1280–1530 K. The samples were equilibrated and an Inductively Coupled Plasma Atomic Emission Spectrometer (ICP-AES) and an Electron Probe Micro Analyzer (EPMA) were used to quantify the chemical composition of the phases. Selected solubility data obtained in this work were combined with the literature data to obtain a thermodynamic description of the Cu-Ni-Pb ternary liquid and fcc solid solution phases by applying the CALPHAD method. The ternary assessment agrees well with the experimental observations in this work.
  • Thermodynamic evaluation and optimization of the BaO-SiO2 and BaO-CaO-SiO2
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Adarsh Shukla, In-Ho Jung, Sergei A. Decterov, Arthur D. Pelton The binary BaO-CaO and BaO-SiO2 systems have been critically evaluated based upon available phase equilibrium and thermodynamic data and optimized model parameters have been obtained giving the Gibbs energies of all phases as functions of temperature and composition. The liquid solution has been modeled with the Modified Quasichemical Model (MQM) to account for the short-range ordering. The results have been combined with those of previous optimizations of the CaO-SiO2 system to optimize the BaO-CaO-SiO2 system.
  • Solution properties and salt-solution equilibria in the
           H-Li-Na-K-Ca-Mg-Cl-H2O system at 25 °C: A new thermodynamic model based
           on Pitzer's equations
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Arnault Lassin, Laurent André, Adeline Lach, Anne-Laure Thadée, Pierre Cézac, Jean-Paul Serin A large part of Li production comes from the exploitation of saline lakes and salars. Industrial processes for Li recovery from such resources have to deal with highly saline waters. It is therefore necessary to develop the knowledge of Li chemistry adapted to these contexts. The present work aims to present a new set of Pitzer interaction parameters able to describe the chemical behavior of the H-Li-Na-K-Ca-Mg-Cl-H2O system up to salt solubility, at 25 °C. In a previous work, the model was limited to the H-Li-Na-K-Cl-H2O system. It is extended here by including Ca and Mg, taking into account recently revised parameters allowing the thermal properties of the binary CaCl2-H2O and MgCl2-H2O systems to be represented. The consistent extension of the thermodynamic database was made possible by the study of the binary CaCl2-H2O system up to the supersaturated metastable region and of nine ternary systems, namely X-Ca-Cl, X-Mg-Cl and Ca-Mg-Cl (where X = H, Li, Na, K). The model was finally tested on five quaternary systems.
  • Partition and non-partition transition of austenite growth from a ferrite
           and cementite mixture in hypo- and hypereutectoid Fe-C-Mn alloys
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): M. Enomoto, S. Li, Z.N. Yang, C. Zhang, Z.G. Yang The growth of austenite from a ferrite and cementite mixture in low Mn steel of hypo- and hypereutectoid composition is investigated with focus upon the Mn partitioning between dissolving cementite (or ferrite) and austenite. Under the assumption that austenite is nucleated on cementite, two critical temperatures which characterize the transition between Mn-partitioned and non-partitioned growth of austenite are noticed; below the 1st and lower critical temperature the austenite grows with redistribution of Mn from the beginning, and above the 2nd and higher critical temperature, without Mn redistribution until completion. Between them the growth mode switches from carbon-diffusion to Mn-diffusion control during growth. The influence of carbon and/or Mn diffusion through the matrix becomes progressively more significant with time, but may not affect the growth mode transition temperatures. Above the 2nd critical temperature, which is at most ca. 50 °C higher than Acm or Ae3 in alloys studied, the distribution of Mn in as-transformed or spheroidized pearlite is preserved at the completion of austenitization irrespective of the last dissolving phase, leading to the formation of an ultrafine mixture of martensite and austenite upon quenching.Graphical abstractfx1
  • Development of a multicomponent reaction rate model coupling
           thermodynamics and kinetics for reaction between high Mn-high Al steel and
           CaO-SiO2-type molten mold flux
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Min-Su Kim, Youn-Bae Kang A new multi-component reaction model was developed in order to describe complex reaction phenomena between a high Mn-high Al steel and a CaO-SiO2-type molten mold flux. This model is an extension of Robertson's multicomponent mixed-transport-control theory (Robertson et al., 1984) [7], where rate controlling step is assumed to be a mass transport of diffusing species in a boundary layer, while chemical equilibrium is assumed at the reaction interface. This model also employs a CALPHAD type multicomponent-multiphase thermodynamic calculations for chemical equilibria at the interface. By explicitly taking into account 1) local equilibrium at the liquid steel-liquid flux interface, 2) flux density equations for each diffusing species in the steel and the flux phases, and 3) instantaneous change of mass transfer coefficients of all diffusing species in the flux phase by varying viscosity of the flux, previous laboratory scale experimental data could be well explained under various [pct Al]0, [pct Si]0 in the liquid steel, (pct CaO)/(pct SiO2), (pct Al2O3)0, (pct MgO)0 in the liquid flux, and reaction temperature. From the model calculations under the various [pct Al]0, it was concluded that the present reaction model can be successfully applicable from low [pct Al] to high [pct Al] conditions in liquid steel. The present model was further extended in simulating composition change in a mold flux in a continuous casting mold, where the steel and the flux continuously enter and leave. The model calculations show good agreement with pilot plant scale data available in literature. From the calculation results under different casting variables such as [pct Al]0, mold flux pool depth, and mold flux consumption rate, the Al2O3 accumulation in the CaO-SiO2-type mold flux during the continuous casting was discussed.
  • Thermodynamic assessment of the C–Zr–Nb ternary system
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Yinping Zeng, Peng Zhou, Yong Du The whole C–Zr–Nb ternary system was assessed by means of CALPHAD method for the first time. All of the experimental phase diagram data available from the literature were critically reviewed and assessed using thermodynamic models for the Gibbs energies of individual phases. The solution phases including the liquid, fcc, hcp and bcc were described by the substitutional solution model. There is no ternary compound in this system. A set of self-consistent thermodynamic parameters for the C–Zr–Nb system is obtained. Comparisons between the calculated and measured diagrams show that the present thermodynamic description can account for the experimental information satisfactorily. The liquidus projection and reaction scheme for the C–Zr–Nb system were generated by using the present thermodynamic parameters. The effect of microstructure on the mechanical properties of C–Zr–Nb alloys homogenized at 1800 °C reported in the literature was discussed from a phase diagram point of view.
  • Interdiffusion behaviors and mechanical properties of Cu-Zr system
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Yongxing Zhao, Tikun Pang, Jiaxin He, Xiaoma Tao, Hongmei Chen, Yifang Ouyang, Yong Du In this work, solid-to-solid diffusion couples were assembled and annealed to investigate diffusion behavior and mechanical properties of the Cu-Zr system in temperatures range from 1043 K to 1113 K. Six intermetallic compounds (IMCs) Cu9Zr2, Cu51Zr14, Cu8Zr3, Cu10Zr7, CuZr, and CuZr2 were observed in the diffusion zone. Composition-dependent interdiffusion coefficients of IMCs have been calculated based on the measured composition Cu profiles of the diffusion zones by using Sauer–Freise method. And the average effective interdiffusion coefficients for each phase were also calculated by using Wagner method. The activation energies of diffusion are evaluated according to the average effective interdiffusion coefficient. Finally, the load-displacement curves measured by nano-indentation are obtained to characterize mechanical properties of Cu9Zr2 and Cu51Zr14, which have similar hardness and elastic moduli.
  • Atomic mobilities and diffusivities in U-X (X = Nb, Zr, Ti) bcc alloys
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Baixue Bian, Peng Zhou, Shiyi Wen, Yong Du Based on a critical evaluation of experimental diffusion data available in the literature and the updated thermodynamic descriptions within the CALPHAD framework, the atomic mobilities of U, Nb, Ti, and Zr in U-X(X=Nb, Zr, Ti) bcc alloys were assessed with the DICTRA software. For each system, comprehensive comparison shows that a good agreement between the calculated and experimental data was obtained. The developed mobilities in conjunction with the thermodynamic parameters were also used to describe the marker movement in the U/Zr as well as U/Ti diffusion couples, and a satisfactory result was obtained. The presently obtained atomic mobilities can describe diffusion phenomenon more accurately than previously reported atomic mobilities.Graphical abstractfx1
  • Thermodynamic description of the Ti-Mo-Nb-Ta-Zr system and its
           implications for phase stability of Ti bio-implant materials
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Cassie Marker, Shun-Li Shang, Ji-Cheng Zhao, Zi-Kui Liu Titanium alloys are great candidates for applications such as biomedical implants that require biocompatibility, a low Young's modulus and a high strength. However, the properties of Ti alloys are highly dependent on phase stability. In the present work, a database for the Ti-Mo-Nb-Ta-Zr system has been evaluated using the CALPHAD (CALculation of PHAse Diagram) approach. The database was completed by evaluating the accuracy of previously modeled systems from literature and modeling systems that, to the best of the authors’ knowledge, had no modeling available in literature. All of the binary systems that make up the Ti-Mo-Nb-Ta-Zr system had previously modeled thermodynamic descriptions available in the literature and in most cases had multiple different descriptions available, which meant determining which previous thermodynamic description most accurately modeled the binary system with a direct focus on the bcc phase. In order to determine the accuracy of the multiple available thermodynamic descriptions from literature a combination of experimental data (also obtained from the literature) and computed thermochemical properties of the bcc phase from DFT (Density Functional Theory)-based first-principles calculations (present work) were used. Once the thermodynamic descriptions for the binary systems were chosen, focus shifted to the Ti-containing ternary systems. The Ti-Mo-Zr, Ti-Nb-Zr and Ti-Ta-Zr systems had previous thermodynamic description available in literature, which were incorporated without changes into the working database. The Ti-Mo-Ta, Ti-Nb-Ta and Ti-Mo-Nb systems had, to the authors’ knowledge, no descriptions available in the literature. Interaction parameters were determined for the Ti-Mo-Ta and Ti-Nb-Ta systems, and no interaction parameters were introduced for the Ti-Mo-Nb system. The database introduced by this work satisfactorily predicts the thermodynamics of the Ti-Mo-Nb-Ta-Zr system.
  • Experimental investigation of phase relations in Bi-Te-RE (Yb, La, Ce)
           ternary systems
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Mingyue Tan, Cun Mao, Ligang Zhang, Weimin Bai, Libin Liu Rare earth (RE) elements especially Yb, La and Ce have been frequently doped to Bi-Te alloys to improve thermoelectric performance. Three isothermal sections: Bi-Te-Yb at 573 K, Bi-Te-La and Bi-Te-Ce at 673 K were partly established by means of electron probe micro-analysis (EPMA) and powder X-ray diffractometry (XRD). The determined maximum solubilities of RE elements in Bi-Te alloys are very small and that of Yb reached the maximum about 0.3 at% at 573 K. Both LaTe2 and CeTe2 can dissolve a large amount of Bi, about 10 and 13 at% at 673 K, respectively. No ternary compound has been confirmed.
  • CpFit program for approximation of heat capacities and enthalpies by
           Einstein-Planck functions sum
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Alexey L. Voskov, Ilya B. Kutsenok, Gennady F. Voronin CpFit program for joint approximation of heat capacities and enthalpies (heat contents) by means of Einstein-Planck functions sum has been developed. It uses algorithms for automatic search of number of functions in the sum and automatic search of initial approximation for model parameters. The program also allows to use arbitrary extra terms for approximation of heat capacity anomalies such as lambda-transitions, Schottky anomalies etc. Experimental data for thorium and uranium dioxides, natrolite, potassium and thallium substituted natrolites were successfully approximated in wide ranges of temperature.Graphical abstractfx1
  • Comprehensive first-principles study of transition-metal substitution in
           the γ phase of nickel-based superalloys
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Weiliang Chen, Weiwei Xing, Hui Ma, Xueyong Ding, Xing-Qiu Chen, Dianzhong Li, Yiyi Li In order to elucidate the role of various M-alloying additions in the fcc-type γ phase of nickel-based superalloys, we have performed a comprehensive and systematical computation on all 3d-, 4d- and 5d-M alloying additions substituting in the Ni lattice using the same standard of the first-principles calculations within the framework of the density functional theory. The results show that the substitution enthalpies of Sc, Ti, V, Mn, Fe, Co, Zn, Zr, Nb, Hf, Ta, and Pt are negative, while the others elements have positive substitution enthalpies. To further explore the contributions of various factors to the substitution enthalpy, we have attempted to divide the substitution enthalpy into two parts. The first one is the mechanical deformation energy caused by the atomic volume change because of the M-alloying additions substituting in fcc Ni and the other one is the chemical and magnetic energy through electronic hybridizations and local magnetic interactions. It is found that the substitution enthalpy is a consequence of the balancing of these two contributions. Furthermore, we have attempted to correlate their mechanical deformation energies with metallic atomic radii of substitutional M-alloying addition with respect to Ni, and the chemical and magnetic energies with transferred charges between M-alloying addition and Ni, which are indeed associated with the so-called electronegativity difference.
  • Thermodynamic re-assessment of the Re–X (X=Al, Co, Cr, Ta) binary
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Cuiping Guo, Tianfeng Wu, Changrong Li, Zhenmin Du Rhenium was one of important alloying elements in the Ni-based superalloys. Based on the molar Gibbs energy of the pure Re updated in SGTE Pure 5 database, the Re–X(X=Al, Co, Cr, Ta) systems were re-optimized by means of CALPHAD (CALculation of PHAse Diagrams) technique. In the present work, the phases liquid, fcc, bcc and hcp were described using a substitutional solution model. The phases AlRe, Al3Re, Al6Re, Al12Re, AlRe2 and Al11Re4 in the Re–Al system were described as stochiometric compound. The Al4Re_H and Al4Re_L instead of Al4Re were evaluated in the present work. The phases σ in the Re–Cr and Re–Ta systems and χ in the Re–Ta system were modeled as (X, Re)10(X, Re)20 (X=Cr or Ta) and Re24(Re, Ta)10(Re, Ta)24, respectively. A set of self-consistent thermodynamic parameters of the Re–X systems were obtained and the optimized results were in good agreement with the experimental data.
  • Experimental investigation of phase equilibria in the Ti-Fe-Zr system
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Lijun Zeng, Guanglong Xu, Libin Liu, Weimin Bai, Ligang Zhang The phase relations of the Ti-Fe-Zr system at 873 and 1173 K were experimentally investigated by using the equilibrated alloys. Four ternary phases were determined stable at 1173 K. Two of them were line compounds with fixed Fe/(Ti, Zr) ratio, while the other two showed ellipse-shaped homogeneity. There were eight three-phase equilibria and a continuous single phase field of β(Ti, Zr) in the isothermal section at 1173 K. The solubility of Zr in Fe2(Ti, Zr) and Ti in (Fe, Ti)2Zr was measured to be 25.5 at% and 6.1 at%, respectively. The remaining binary intermetallic phases hardly dissolved the third component. The phase relationships in the isothermal section at 873 K were similar to those at 1173 K over the composition range of 0–50 at% Fe. In this isothermal section, five three-phase equilibria were observed and they were all related with the newly found ternary phases. The phase relations measured in this work are of significant difference from the existing ones obtained with the diffusion couple.
  • Phase equilibria and liquidus projection determination of the
           Ce–Co–Sb ternary system
    • Abstract: Publication date: June 2018Source: Calphad, Volume 61Author(s): Chengliang Xu, Changrong Li, Daiman Zhu, Cuiping Guo, Zhenmin Du, Xiaohua Chen, Junqin Li The Ce-Co-Sb ternary system is experimentally investigated, including the isothermal section at 823 K and the supplementary measurements at 673 K, as well as the liquidus projection of this system. For the isothermal section at 823 K, the phase equilibria in the whole composition range are determined using the equilibrated alloys prepared by the combination of arc melting method and high frequency melting method under the protection of an argon atmosphere, in case of the volatility of Sb and the oxidation of Ce. To confirm the phase relations at 673 K from previous literature report, some phase equilibria are re-determined on the basis of supplementary experiments. Two ternary compounds, (CeCouSb2) and CeCoSb3 are observed and the isothermal sections of the Ce-Co-Sb system at 823 and 673 K are finally constructed. The solidification paths of the Ce-Co-Sb as-cast alloys are analyzed to ascertain the primarily solidified phases from liquid. Both the liquidus projection and the isothermal sections of the Ce-Co-Sb system are determined based on the microstructures, crystal structures and phase compositions determined by scanning electron microscopy, X-ray diffraction and electron probe micro-analyzer, respectively. Some phase transition temperatures of the Ce-Co rich region are determined by means of differential scanning calorimeter.
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