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ENGINEERING (1208 journals)                  1 2 3 4 5 6 7 | Last

Showing 1 - 200 of 1205 Journals sorted alphabetically
3 Biotech     Open Access   (Followers: 7)
3D Research     Hybrid Journal   (Followers: 19)
AAPG Bulletin     Hybrid Journal   (Followers: 5)
AASRI Procedia     Open Access   (Followers: 15)
Abstract and Applied Analysis     Open Access   (Followers: 3)
Aceh International Journal of Science and Technology     Open Access   (Followers: 2)
ACS Nano     Full-text available via subscription   (Followers: 227)
Acta Geotechnica     Hybrid Journal   (Followers: 7)
Acta Metallurgica Sinica (English Letters)     Hybrid Journal   (Followers: 5)
Acta Polytechnica : Journal of Advanced Engineering     Open Access   (Followers: 2)
Acta Scientiarum. Technology     Open Access   (Followers: 3)
Acta Universitatis Cibiniensis. Technical Series     Open Access  
Active and Passive Electronic Components     Open Access   (Followers: 7)
Adaptive Behavior     Hybrid Journal   (Followers: 11)
Adıyaman Üniversitesi Mühendislik Bilimleri Dergisi     Open Access  
Adsorption     Hybrid Journal   (Followers: 4)
Advanced Engineering Forum     Full-text available via subscription   (Followers: 6)
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Advanced Science Focus     Free   (Followers: 3)
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Advanced Synthesis & Catalysis     Hybrid Journal   (Followers: 17)
Advances in Artificial Neural Systems     Open Access   (Followers: 4)
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Advances in Complex Systems     Hybrid Journal   (Followers: 7)
Advances in Engineering Software     Hybrid Journal   (Followers: 25)
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Advances in Fuzzy Systems     Open Access   (Followers: 5)
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Advances in OptoElectronics     Open Access   (Followers: 5)
Advances in Physics Theories and Applications     Open Access   (Followers: 12)
Advances in Polymer Science     Hybrid Journal   (Followers: 41)
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Advances in Remote Sensing     Open Access   (Followers: 37)
Advances in Science and Research (ASR)     Open Access   (Followers: 6)
Aerobiologia     Hybrid Journal   (Followers: 1)
African Journal of Science, Technology, Innovation and Development     Hybrid Journal   (Followers: 4)
AIChE Journal     Hybrid Journal   (Followers: 29)
Ain Shams Engineering Journal     Open Access   (Followers: 5)
Akademik Platform Mühendislik ve Fen Bilimleri Dergisi     Open Access  
Alexandria Engineering Journal     Open Access   (Followers: 1)
AMB Express     Open Access   (Followers: 1)
American Journal of Applied Sciences     Open Access   (Followers: 28)
American Journal of Engineering and Applied Sciences     Open Access   (Followers: 11)
American Journal of Engineering Education     Open Access   (Followers: 9)
American Journal of Environmental Engineering     Open Access   (Followers: 16)
American Journal of Industrial and Business Management     Open Access   (Followers: 23)
Analele Universitatii Ovidius Constanta - Seria Chimie     Open Access  
Annals of Combinatorics     Hybrid Journal   (Followers: 3)
Annals of Pure and Applied Logic     Open Access   (Followers: 2)
Annals of Regional Science     Hybrid Journal   (Followers: 7)
Annals of Science     Hybrid Journal   (Followers: 7)
Applicable Algebra in Engineering, Communication and Computing     Hybrid Journal   (Followers: 2)
Applicable Analysis: An International Journal     Hybrid Journal   (Followers: 1)
Applied Catalysis A: General     Hybrid Journal   (Followers: 6)
Applied Catalysis B: Environmental     Hybrid Journal   (Followers: 9)
Applied Clay Science     Hybrid Journal   (Followers: 4)
Applied Computational Intelligence and Soft Computing     Open Access   (Followers: 12)
Applied Magnetic Resonance     Hybrid Journal   (Followers: 3)
Applied Nanoscience     Open Access   (Followers: 7)
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Applied Numerical Mathematics     Hybrid Journal   (Followers: 5)
Applied Physics Research     Open Access   (Followers: 3)
Applied Sciences     Open Access   (Followers: 2)
Applied Spatial Analysis and Policy     Hybrid Journal   (Followers: 4)
Arabian Journal for Science and Engineering     Hybrid Journal   (Followers: 5)
Archives of Computational Methods in Engineering     Hybrid Journal   (Followers: 4)
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Archives of Thermodynamics     Open Access   (Followers: 7)
Arid Zone Journal of Engineering, Technology and Environment     Open Access   (Followers: 1)
Arkiv för Matematik     Hybrid Journal   (Followers: 1)
ASEE Prism     Full-text available via subscription   (Followers: 3)
Asian Engineering Review     Open Access  
Asian Journal of Applied Science and Engineering     Open Access   (Followers: 1)
Asian Journal of Applied Sciences     Open Access   (Followers: 2)
Asian Journal of Biotechnology     Open Access   (Followers: 8)
Asian Journal of Control     Hybrid Journal  
Asian Journal of Current Engineering & Maths     Open Access  
Asian Journal of Technology Innovation     Hybrid Journal   (Followers: 8)
Assembly Automation     Hybrid Journal   (Followers: 2)
at - Automatisierungstechnik     Hybrid Journal   (Followers: 1)
ATZagenda     Hybrid Journal  
ATZextra worldwide     Hybrid Journal  
Australasian Physical & Engineering Sciences in Medicine     Hybrid Journal   (Followers: 1)
Australian Journal of Multi-Disciplinary Engineering     Full-text available via subscription   (Followers: 2)
Autonomous Mental Development, IEEE Transactions on     Hybrid Journal   (Followers: 8)
Avances en Ciencias e Ingeniería     Open Access  
Balkan Region Conference on Engineering and Business Education     Open Access   (Followers: 1)
Bangladesh Journal of Scientific and Industrial Research     Open Access  
Basin Research     Hybrid Journal   (Followers: 3)
Batteries     Open Access   (Followers: 4)
Bautechnik     Hybrid Journal   (Followers: 1)
Bell Labs Technical Journal     Hybrid Journal   (Followers: 23)
Beni-Suef University Journal of Basic and Applied Sciences     Open Access   (Followers: 4)
BER : Manufacturing Survey : Full Survey     Full-text available via subscription   (Followers: 2)
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BER : Survey of Business Conditions in Retail : An Executive Summary     Full-text available via subscription   (Followers: 3)
Bharatiya Vaigyanik evam Audyogik Anusandhan Patrika (BVAAP)     Open Access   (Followers: 1)
Biofuels Engineering     Open Access  
Biointerphases     Open Access   (Followers: 1)
Biomaterials Science     Full-text available via subscription   (Followers: 9)
Biomedical Engineering     Hybrid Journal   (Followers: 16)
Biomedical Engineering and Computational Biology     Open Access   (Followers: 13)
Biomedical Engineering Letters     Hybrid Journal   (Followers: 5)
Biomedical Engineering, IEEE Reviews in     Full-text available via subscription   (Followers: 17)
Biomedical Engineering, IEEE Transactions on     Hybrid Journal   (Followers: 32)
Biomedical Engineering: Applications, Basis and Communications     Hybrid Journal   (Followers: 5)
Biomedical Microdevices     Hybrid Journal   (Followers: 8)
Biomedical Science and Engineering     Open Access   (Followers: 3)
Biomedizinische Technik - Biomedical Engineering     Hybrid Journal  
Biomicrofluidics     Open Access   (Followers: 4)
BioNanoMaterials     Hybrid Journal   (Followers: 2)
Biotechnology Progress     Hybrid Journal   (Followers: 39)
Boletin Cientifico Tecnico INIMET     Open Access  
Botswana Journal of Technology     Full-text available via subscription  
Boundary Value Problems     Open Access   (Followers: 1)
Brazilian Journal of Science and Technology     Open Access   (Followers: 2)
Broadcasting, IEEE Transactions on     Hybrid Journal   (Followers: 10)
Bulletin of Canadian Petroleum Geology     Full-text available via subscription   (Followers: 14)
Bulletin of Engineering Geology and the Environment     Hybrid Journal   (Followers: 3)
Bulletin of the Crimean Astrophysical Observatory     Hybrid Journal  
Cahiers, Droit, Sciences et Technologies     Open Access  
Calphad     Hybrid Journal  
Canadian Geotechnical Journal     Hybrid Journal   (Followers: 14)
Canadian Journal of Remote Sensing     Full-text available via subscription   (Followers: 41)
Case Studies in Engineering Failure Analysis     Open Access   (Followers: 8)
Case Studies in Thermal Engineering     Open Access   (Followers: 3)
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     Free   (Followers: 6)
Catalysis Surveys from Asia     Hybrid Journal   (Followers: 3)
Catalysis Today     Hybrid Journal   (Followers: 5)
CEAS Space Journal     Hybrid Journal  
Cellular and Molecular Neurobiology     Hybrid Journal   (Followers: 3)
Central European Journal of Engineering     Hybrid Journal   (Followers: 1)
CFD Letters     Open Access   (Followers: 6)
Chaos : An Interdisciplinary Journal of Nonlinear Science     Hybrid Journal   (Followers: 2)
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)
Ciencia e Ingenieria Neogranadina     Open Access  
Ciencia en su PC     Open Access   (Followers: 1)
Ciencias Holguin     Open Access   (Followers: 1)
CienciaUAT     Open Access  
Cientifica     Open Access  
CIRP Annals - Manufacturing Technology     Full-text available via subscription   (Followers: 11)
CIRP Journal of Manufacturing Science and Technology     Full-text available via subscription   (Followers: 14)
City, Culture and Society     Hybrid Journal   (Followers: 21)
Clay Minerals     Full-text available via subscription   (Followers: 9)
Clean Air Journal     Full-text available via subscription   (Followers: 2)
Coal Science and Technology     Full-text available via subscription   (Followers: 3)
Coastal Engineering     Hybrid Journal   (Followers: 11)
Coastal Engineering Journal     Hybrid Journal   (Followers: 4)
Coatings     Open Access   (Followers: 3)
Cogent Engineering     Open Access   (Followers: 2)
Cognitive Computation     Hybrid Journal   (Followers: 4)
Color Research & Application     Hybrid Journal   (Followers: 1)
COMBINATORICA     Hybrid Journal  
Combustion Theory and Modelling     Hybrid Journal   (Followers: 13)
Combustion, Explosion, and Shock Waves     Hybrid Journal   (Followers: 13)
Communications Engineer     Hybrid Journal   (Followers: 1)
Communications in Numerical Methods in Engineering     Hybrid Journal   (Followers: 2)
Components, Packaging and Manufacturing Technology, IEEE Transactions on     Hybrid Journal   (Followers: 26)
Composite Interfaces     Hybrid Journal   (Followers: 6)
Composite Structures     Hybrid Journal   (Followers: 254)
Composites Part A : Applied Science and Manufacturing     Hybrid Journal   (Followers: 178)
Composites Part B : Engineering     Hybrid Journal   (Followers: 226)
Composites Science and Technology     Hybrid Journal   (Followers: 190)
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Conciencia Tecnologica     Open Access  
Concurrent Engineering     Hybrid Journal   (Followers: 3)
Continuum Mechanics and Thermodynamics     Hybrid Journal   (Followers: 6)
Control and Dynamic Systems     Full-text available via subscription   (Followers: 8)
Control Engineering Practice     Hybrid Journal   (Followers: 42)
Control Theory and Informatics     Open Access   (Followers: 7)
Corrosion Science     Hybrid Journal   (Followers: 25)
CT&F Ciencia, Tecnologia y Futuro     Open Access  

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Journal Cover Calphad
  [SJR: 1.116]   [H-I: 44]   [0 followers]  Follow
   Hybrid Journal Hybrid journal (It can contain Open Access articles)
   ISSN (Print) 0364-5916
   Published by Elsevier Homepage  [3042 journals]
  • Ti-17 volatilization under vacuum: Investigation of the activity
           coefficients at 1900°C
    • Abstract: Publication date: September 2017
      Source:Calphad, Volume 58
      Author(s): Colin Reimer, Julien Jourdan, Jean-Pierre Bellot
      Vacuum processing techniques are a valuable industrial tool for the processing of reactive metals and alloys. However, drawbacks caused by the selective volatilization of alloying elements lead to an hard prediction of final alloy composition. By understanding the behaviour of the alloying elements and the interactions between them, improved compositional accuracy can be achieved. The evaluation of the activity coefficients is a key property that relates partial vapor pressure with the Langmuir law to accurately predict the mass flux of the individual elements in an alloy. This study takes a look at the grade Ti-17 which exhibits a relative large number of alloying elements. By using an electron beam furnace and a vapor deposition apparatus the necessary measurements were made to evaluate activity coefficients for each of the volatizing elements in the alloys including Aluminum, Chromium, Tin. Comparisons were made between experiments and the findings suggest that the primary interactions between the alloying elements with titanium result in small deviations between alloys. The results for the experiments provided reliable and repeatable results.

      PubDate: 2017-07-12T10:01:11Z
  • Experimental investigation and thermodynamic assessment of the
           Mo–Ni–Zr ternary system
    • Abstract: Publication date: September 2017
      Source:Calphad, Volume 58
      Author(s): Shimin Wang, Cong Zhang, Yong Du, Yingbiao Peng, Yafei Pan, Peng Zhou, Liya Dreval
      The isothermal section of the Mo–Ni–Zr system at 1100°C was investigated by characterization of eight equilibrium alloys. X-ray diffraction (XRD) and electron probe microanalysis (EPMA) were used to identify the stable phases and obtain their compositions. The Mo–Ni–Zr system was then optimized by means of CALPHAD (CALculation of PHAse Diagrams) technique with the consideration of experimental data obtained in the present work and reported in the literature. The liquid, fcc, bcc and hcp solution phases, were modeled with (sub-)regular solution model. The compound Zr65Mo18−xNi16.5+x (τ1, cF96-Ti2Ni) was described as Zr2(Mo, Ni) based on its crystal structure and solubility range. While τ2 (Zr65Mo27.3Ni7.7) phase was modeled as a stoichiometric compound due to its limited homogeneity range. A set of self-consistent thermodynamic parameters for the Mo–Ni–Zr system was finally obtained. Comprehensive comparisons between the calculated and experimental phase diagram data show that the experimental information is satisfactorily accounted for by the present thermodynamic description. The liquidus projection and reaction scheme of the Mo–Ni–Zr system were also generated by using the present thermodynamic parameters.

      PubDate: 2017-07-12T10:01:11Z
  • Updating the estimated assemblage of stable phases in a Gibbs energy
    • Abstract: Publication date: September 2017
      Source:Calphad, Volume 58
      Author(s): M.H.A. Piro
      Several numerical strategies are presented that can be used to effectively and efficiently update the estimated assemblage of stable phases in a Gibbs energy minimizer. Decisions must be made in selecting which phase should be added to or withdrawn from the system, the order in which certain combinations should be considered, testing procedures of the appropriateness of a candidate system for further consideration, etc. The manner in which these methods are performed have a profound effect on the performance and reliability of such calculations; without effective strategies, the solution may not converge. While these matters are somewhat straightforward for relatively small systems, far greater challenges are experienced in large systems containing many chemical elements. These matters will be discussed and effective solutions that have been integrated into thermochimica throughout the course of its development will be presented.

      PubDate: 2017-07-03T09:07:26Z
  • Software tools for high-throughput CALPHAD from first-principles data
    • Abstract: Publication date: September 2017
      Source:Calphad, Volume 58
      Author(s): Axel van de Walle, Ruoshi Sun, Qi-Jun Hong, Sara Kadkhodaei
      We present a set of software tools that largely automate the process of converting ab initio data into thermodynamic databases that can readily be imported into standard thermodynamic modeling softwares. These tools are based on the Special Quasirandom Structures (SQS) formalism, extended to transparently handle, not only traditional fcc, bcc and hcp solid solutions, but also multiple-sublattice structures with possible sublattice disorder. A large database of pre-generated SQS is provided that covers over 30 of the most common multi-sublattice structures and spans the composition ranges of each of their sublattices. In addition, we exploit a theoretically justified and robust method to address the issue of assigning free energies to mechanically unstable “virtual” phases, thus providing a compelling solution to a long-standing problem in CALPHAD modeling, especially in the context of ab initio data. We also propose a simple low-order approximation scheme to include short-range order effects that requires no additional ab initio input. The resulting thermodyamic database seamlessly combines ab initio data (formation energies and, optionally, vibrational free energies) with elemental Scientific Group Thermodata Europe (SGTE) data. The proposed tools provide a clear path to expand the coverage of high-throughput efforts towards non-stoichiometric phases and non-zero temperatures. The generated free energy models can also provide very good starting points to perform complex thermodynamic assessments, especially in cases where the available experimental data poorly constrain some thermodynamic parameters. The Cu-Pt-W phase diagram is calculated as an example.
      Graphical abstract image Highlights fx1

      PubDate: 2017-06-12T07:40:52Z
  • Thermodynamic and diffusion kinetic studies of the Fe-Co system
    • Abstract: Publication date: September 2017
      Source:Calphad, Volume 58
      Author(s): Jingjing Wang, Xiao-Gang Lu, Naqiong Zhu, Weisen Zheng
      The phase equilibria, thermodynamic properties and diffusion mobilities of the Fe-Co system were carefully assessed through the CALPHAD methods. As an indispensable tool, the first-principles calculations were carried out to study the magnetic moments and the enthalpies of mixing of the bcc_A2, bcc_B2, fcc_A1 and hcp_A3 phases as well as the point defect types of the bcc_B2 phase. In order to verify the heat capacities reported in the literature, new measurements were conducted in a high-temperature calorimetric apparatus using the three-dimensional calorimetric method. Because of the revision of the thermodynamic parameters in the present work, the diffusion mobilities for the fcc_A1 phase were reassessed. The diffusion mobilities for the bcc_A2 phase were established for the first time based on the experimental diffusion coefficients. For the low-temperature bcc_B2 phase, the diffusion couple experiments conducted in the present work show that the diffusion process is sluggish and the interdiffusion coefficients are difficult to determine. Therefore the tracer diffusivities of Co and Fe in the Fe-Co alloys were used to assess the diffusion mobilities for the bcc_B2 phase, while the composition-distance profile of one diffusion couple was served as a validation of its diffusion mobilities.

      PubDate: 2017-06-12T07:40:52Z
  • Experimental investigation of phase equilibria in the Ti-Fe-Cr ternary
    • Abstract: Publication date: September 2017
      Source:Calphad, Volume 58
      Author(s): Lijun Zeng, Libin Liu, Shuaixiong Huang, Ligang Zhang
      Phase equilibria in ternary Ti-Fe-Cr system at 873 and 1173K were investigated in this work. Based on the phase constitutions and phase compositions in 32 samples prepared using the equilibrated alloys, the isothermal sections of the Ti-Fe-Cr ternary system were established. For this system, there were six three-phase regions at both 873 and 1173K, the phase relations at the studied two temperatures are almost the same. Thereinto, two tentative three-phase regions of βCr2Ti + β(Ti) + (Fe, Cr)2Ti and βCr2Ti + β(Ti) + αCr2Ti were deduced near the Ti-Cr side at 1173K. The (Fe, Cr)2Ti phase has a large solubility of Cr, up to 59.1at% at 873K and 59.5at% at 1173K. Moreover, at 873 and 1173K, the homogeneity ranges of the nearly linear ternary compounds τ1 were measured to be 49.9–72.1at% Fe and 52.7–77.2at% Fe, respectively, and the solubility of Cr in (Fe, Cr)Ti were 9.0at% and 10.6at%.

      PubDate: 2017-06-07T03:28:43Z
  • Design of Laves-phase-packed spheres in wear-resistant Cu alloy by
           controlled liquid immiscibility
    • Abstract: Publication date: September 2017
      Source:Calphad, Volume 58
      Author(s): Kouji Tanaka, Hajime Kato, Tadashi Oshima
      The designed liquid immiscibility of Cu-Ni-Fe-Mo-Si alloy led to separation of the spherical second liquid in the Cu-rich liquid, which solidified into coarse hard grains packed with Laves phase. The coarseness of hard grains was controlled not only by the repulsive interactions in Cu–Fe and Cu–Mo system, but also the refining effect of Ni and Si. CALPHAD analysis of the multicomponent system confirmed the correlation of the calculated fraction of the separated liquid with the observed grain dimensions. It also provided a powerful prediction of the precipitates constituting the hard grains. Almost all of the alloying effects on the observed microstructures were successfully interpreted based on equilibrium immiscibility calculations, although a reason for the refining of spheres with increasing Si remains unclear.
      Graphical abstract image

      PubDate: 2017-05-27T12:33:54Z
  • Thermodynamic assessment of the Al-C-Fe system
    • Abstract: Publication date: September 2017
      Source:Calphad, Volume 58
      Author(s): Weisen Zheng, Shuang He, Malin Selleby, Yanlin He, Lin Li, Xiao-Gang Lu, John Ågren
      The Al-C-Fe system was assessed in the framework of the CALPHAD approach. Through the critical review of thermochemical properties of liquid Al-Fe alloys, the binary Al-Fe description was revised to agree better with the experimental data. The partitioning model based on the Compound Energy Formalism (CEF) was utilized to describe the disordered and ordered bcc, fcc and κ phases. Moreover, ab initio calculations were performed to determine the enthalpies of formation of the ordered structures based on the bcc and fcc lattices in the binary Al-Fe and for the end-members of the κ phase in the ternary Al-C-Fe system. In order to simplify the database, the present work also employed a two-sublattice model to describe the B2 ordered phase in the Al-Fe system, which can be applied easily to diffusion simulations. Comprehensive comparison between the model-predicted and experimental data confirms that the present evaluation describe the Al-C-Fe system satisfactorily, especially the κ phase.

      PubDate: 2017-05-18T11:47:04Z
  • Experimental and thermodynamic study of the Mg-Sn-Ca-Sr quaternary system:
           Part I-Mg-Sn-Ca ternary system
    • Abstract: Publication date: September 2017
      Source:Calphad, Volume 58
      Author(s): Jian Wang, Jiajian Han, Beining Du, Yixiong Huang, Liyuan Sheng, Weifeng Rao, Cuiping Wang, Xingjun Liu
      Four key samples of the Mg-Ca-Sn ternary system in the Mg-rich region at 415 and 350°C have been determined using the Scanning Electron Microscopy (SEM) equipped with Energy Dispersive X-Ray Spectrometry (EDS). The existence of the CaMgSn ternary compound was confirmed in these two isothermal sections. Thermodynamic optimizations of the Ca-Sn binary system and Mg-Ca-Sn ternary system were carried out using the CALPHAD (Calculation of Phase Diagrams) technique. The Modified Quasichemical Model (MQM) was used for the liquid solution which exhibits a high degree of short-range ordering behavior in the liquid solution. The solid phases are modeled with the Compound Energy Formalism (CEF). Finally, a self-consistent thermodynamic database of Mg-Ca-Sn ternary system has been constructed in the present work, which would provide an efficient and convenient way to study and develop the new Mg-Sn based alloys.

      PubDate: 2017-05-13T11:33:23Z
  • Thermodynamic modeling of the PbX (X=S,Te) phase diagram using a five
           sub-lattice and two sub-lattice model
    • Abstract: Publication date: September 2017
      Source:Calphad, Volume 58
      Author(s): M.C. Peters, Jeff.W. Doak, W.-W. Zhang, J.E. Saal, G.B. Olson, P.W. Voorhees
      Five-sublattice and two-sublattice models have been built to describe the PbX (X=S,Te) semiconductors using the CALPHAD method. The five-sublattice model has three additional sublattices to explicitly model interstitials, electrons, and holes. The experimental literature has been critically reviewed and many high temperature carrier concentration results used in previous assessments have been shown to be unreliable. First-principle calculations for the formation energies of neutral defects and their respective ionization energies have also been incorporated into the models. The models show an improvement over previous assessments of PbTe and are the first time PbS has not been treated as a stoichiometric compound in a CALPHAD assessment.

      PubDate: 2017-05-13T11:33:23Z
  • Au-Ni nanoparticles: Phase diagram prediction, synthesis,
           characterization, and thermal stability
    • Abstract: Publication date: September 2017
      Source:Calphad, Volume 58
      Author(s): J. Sopoušek, A. Kryštofová, M. Premović, O. Zobač, S. Polsterová, P. Brož, J. Buršík
      The Au-Ni nanoparticles (NPs) were prepared by oleylamine solvothermal synthesis from metal precursors. The Au-Ni phase diagram prediction respecting the particle size was calculated by the CALPHAD method. The hydrodynamic size of the AuNi NPs in a nonpolar organic solvent was measured by the dynamic light scattering (DLS) method. The average hydrodynamic sizes of the nanoparticle samples were between 18 and 25nm. The metallic composition of the AuNi NP samples was obtained by inductively-coupled plasma atomic emission spectroscopy (ICP-OES). The metallic fraction inside AuNi NPs was varied Au-(30–70)wt%Ni. The steric alkylamine stabilization was observed. The individual AuNi NPs were investigated by transmission electron microscopy (TEM). The dry nanopowder was also studied. The structures of the aggregated samples were investigated by scanning electron microscopy (SEM). The AuNi NPs reveal randomly mixed face-centered cubic (FCC) crystal lattices. The phase transformations were studied under inert gas and air. The samples were studied by differential scanning calorimetry (DSC).

      PubDate: 2017-05-13T11:33:23Z
  • Thermodynamic model for prediction of binary alloy nanoparticle phase
           diagram including size dependent surface tension effect
    • Abstract: Publication date: September 2017
      Source:Calphad, Volume 58
      Author(s): Fatemeh Monji, Mohammad Amin Jabbareh
      Considering the size effect of nanoparticles on surface tension, a new CALPHAD type thermodynamic model was developed to predict phase diagram of binary alloy nanoparticle systems. In contrast to conventional model, the new model can be applied to the nanoparticles smaller than the critical size (5NM in radius). For an example, the model applied to Ag – Au binary system and the results were compared with experimental data as well as conventional CALPHAD model and molecular dynamics simulation results.

      PubDate: 2017-05-02T10:41:32Z
  • Thermodynamic and kinetic modeling of grain boundary equilibrium
           segregation of P in α-Fe
    • Abstract: Publication date: June 2017
      Source:Calphad, Volume 57
      Author(s): Y. Yang, S.-L. Chen
      Phosphorus is a primary contributor to interface fracture and embrittlement in steels because of its strong segregation tendency at grain boundaries (GBs). The lack of consistency in literature data imposes great difficulties in performing segregation modeling that is compatible with both the Langmuir-Mclean segregation theory and the thermodynamic description of the Bcc(Fe,P) phase. This work carefully evaluated experimental data for phosphorus segregation at GBs in α-Fe and provided a new formula for converting the auger electron spectroscopy (AES) peak height ratio to GBs. Based on newly assessed literature data, this work proposes that the major driving force for phosphorus segregation is the formation of Fe3P-type clusters at GBs, which is supported not only by the almost equivalent Gibbs energy of α_Fe using the Bcc(Fe,P) substitutional model and the Bcc(Fe,Fe3P, P) associate model, but also by the good agreement between thermodynamic/kinetic modeling results and experimental data.

      PubDate: 2017-04-25T10:20:07Z
  • Phase diagram of the quaternary system LiCl+MgCl2+KCl+H2O at 323.15K
    • Abstract: Publication date: June 2017
      Source:Calphad, Volume 57
      Author(s): Haitang Yang, Tengyu Liang, Dewen Zeng, Jianling Yue, Yong Du
      Solubility isotherms as well as the corresponding solid phases of the quaternary system LiCl+MgCl2+KCl+H2O and the eutectic points for the ternary systems LiCl+MgCl2+H2O, LiCl+KCl+H2O and MgCl2+KCl+H2O at 323.15 K have been elaborately determined by an isothermal equilibrium method. Five crystallization fields including two double salts (LiCl·MgCl2·7H2O(s) and KCl·MgCl2·6H2O(s)), two hydrate salts (MgCl2·6H2O(s) and LiCl·H2O(s)) and one single salt (KCl(s)) were detected in the quaternary system. The reliability of the experimental results were verified both by testing the phase diagram rule and comparing with the literature data. It was found that all of the results were accordance with the phase diagram rule, and moreover, the excellent agreement between the experimental data and the literature data was also obtained, which indicate that the solubility data obtained in this work are reliable. Based on the quaternary phase diagram, the example was provided for industrial application. The measured phase diagram reported in this work are the essential tool to guide industrial process of extracting Li from the salt lake brine containing MgCl2 and LiCl using KCl reagent.

      PubDate: 2017-04-18T09:53:59Z
  • Thermodynamic description of the Fe-Ca-O-S system
    • Abstract: Publication date: June 2017
      Source:Calphad, Volume 57
      Author(s): David Dilner, Malin Selleby
      In an effort to describe sulphur in steels, particularly in steelmaking, a thermodynamic description of the Fe-Ca-O-S and its subsystems is presented. The ionic two-sublattice liquid model has been used to describe all liquids. For the Fe-O-S part of the system the calculations reproduce available experimental data well. Experimental data is scarce in the Ca-O-S system and in the quaternary and we to trust that the system is well reproduced by extrapolation by previously assessed sub-systems.

      PubDate: 2017-04-11T09:32:54Z
  • Thermodynamic description of the Al−Fe−Nb system
    • Abstract: Publication date: June 2017
      Source:Calphad, Volume 57
      Author(s): Cuiping Guo, Tianfeng Wu, Changrong Li, Zhenmin Du
      The Al−Fe−Nb system was critically assessed by means of the CALPHAD technique. The solution phases (liquid, face-centered cubic and body-centered cubic) were modeled with the Redlich–Kister equation. The thermodynamic models of compounds Al13Fe4, Al2Fe and Al5Fe2 in the Al–Fe system and Al3Nb and AlNb3 in the Al–Nb system kept consistent with ones in the corresponding binary systems. The Fe2Nb and μ in the Fe–Nb system, Al8Fe5 in the Al–Fe system, and AlNb2 in the Al–Nb system were treated as the formulae (Al,Fe,Nb)2(Fe,Nb), (Al,Fe,Nb)1Nb4(Fe,Nb)2(Al,Fe,Nb)6, (Al,Fe,Nb)8(Al,Fe,Nb)5 and (Al,Nb)0.533(Al,Fe,Nb)0.333Nb0.134, respectively. B2 phase was treated as the ordered phase of bcc phase with the thermodynamic models (Al,Fe,Nb)0.5(Al,Fe,Nb)0.5(Va)3 and (Al,Fe,Nb)0.25(Al,Fe,Nb)0.25(Al,Fe,Nb)0.25(Al,Fe,Nb)0.25(Va)3. On the basis of optimized thermodynamic parameters of Al–Fe, Al–Nb and Fe–Nb systems in literature, the Al–Fe–Nb system was optimized in the present work. One set of self-consistent thermodynamic parameters of the Al–Fe–Nb system was obtained corresponding to B2 ordered phase with two kinds of thermodynamic model. Five experimental isothermal sections at 1073, 1273, 1423, 1573 and 1723K, and the liquidus surface projection were well reproduced in the present work.

      PubDate: 2017-04-04T09:16:02Z
  • Experimental investigation and thermodynamic calculation of the
           Fe–Si–Sn system
    • Abstract: Publication date: June 2017
      Source:Calphad, Volume 57
      Author(s): Xinming Wang, Bin Zhou, Zhiqiu Guo, Ya Liu, Jianhua Wang, Xuping Su
      Phase equilibrium of the Fe–Si–Sn ternary system was investigated using equilibrated alloys. The samples were characterized by means of scanning electron microscopy equipped with energy dispersive X–ray spectrometry and X–ray diffraction. Isothermal sections of the Fe–Si–Sn system at 700°C and 890°C each consists of 5 three–phase regions. No ternary compound was found at those two temperatures. The solubility of Sn in the Fe–Si binary phases and the solubility of Si in the Fe–Sn binary phases is limited. Furthermore, thermodynamic extrapolation of the Fe–Si–Sn system was carried out. Calculated solidification path and phase relationship agreed well with experimental results.

      PubDate: 2017-04-04T09:16:02Z
  • Modified embedded-atom interatomic potential for Fe-Ni, Cr-Ni and Fe-Cr-Ni
    • Abstract: Publication date: June 2017
      Source:Calphad, Volume 57
      Author(s): Changjun Wu, Byeong-Joo Lee, Xuping Su
      A semi-empirical interatomic potential formalism, the second-nearest-neighbor modified embedded-atom method (2NN MEAM), has been applied to obtaining interatomic potentials for the Fe-Ni, Cr-Ni and Fe-Cr-Ni systems using previously developed MEAM potentials of Fe and Ni and a newly revised potential of Cr. The potential parameters were determined by fitting the experimental data on the enthalpy of formation or mixing, lattice parameter and elastic constant. The present potentials generally reproduced the fundamental physical properties of the Fe-Ni and Cr-Ni alloys. The enthalpy of formation or mixing of the disordered phase at finite temperature and the enthalpy of mixing of the liquid phase are reasonable in agreements with experiment data and CALPHAD calculations. The potentials can be combined with already-developed MEAM potentials to describe Fe-Cr-Ni-based multicomponent alloys. Moreover, the average diffusivities in the unary, some binary and ternary alloys were simulated based on present potential. Good agreement is obtained in comparison with experimental data.

      PubDate: 2017-04-04T09:16:02Z
  • Estimation of thermodynamic properties of oxide compounds from polyhedron
    • Abstract: Publication date: June 2017
      Source:Calphad, Volume 57
      Author(s): Ting Wu, Elmira Moosavi-Khoonsari, In-Ho Jung
      This paper describes a method to calculate the thermodynamic properties like enthalpy, entropy and molar volume of oxide mineral phases from their constituent polyhedra. Based on thermodynamic properties of 48 silicate and 19 titanate compounds collected from the critically evaluated and optimized FactSage database, thermodynamic properties of 18 polyhedra were optimized by weighted multiple linear regression analysis. The optimized properties of constituent polyhedra accurately reproduced the entropy, enthalpy and molar volume of all compounds, and were used for the prediction of thermodynamic properties of ternary oxide compounds in titanate systems.

      PubDate: 2017-04-04T09:16:02Z
  • Modified embedded-atom method interatomic potentials for Mg-Nd and Mg-Pb
           binary systems
    • Abstract: Publication date: June 2017
      Source:Calphad, Volume 57
      Author(s): Ki-Hyun Kim, Byeong-Joo Lee
      Interatomic potentials for the Mg-Nd and Mg-Pb binary systems have been developed within the framework of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials describe a wide range of fundamental materials properties (thermodynamic, structural and elastic properties of compound and solution phases) of relevant systems in reasonable agreement with experimental data or first-principles and CALPHAD calculations. The applicability of the developed potentials to atomistic simulations on deformation behavior in Mg and its alloys is demonstrated by showing that the potentials reproduce related material properties reasonably and are transferable sufficiently.

      PubDate: 2017-03-28T08:51:09Z
  • Thermodynamic assessment of Fe–Ti–S ternary phase diagram
    • Abstract: Publication date: June 2017
      Source:Calphad, Volume 57
      Author(s): Kenji Hirata, Satoshi Iikubo, Hirokazu Fujimoto, Hiroshi Ohtani
      A thermodynamic analysis of the Fe-Ti-S ternary system was performed by incorporating first-principles calculations into the calculation of phase diagrams (CALPHAD) method. To evaluate the Gibbs energy, the Debye-Grüneisen model was applied for some sulfides of the Ti-S binary system. In addition, the cluster expansion and cluster variation methods were used for the solid solution phases in the Ti-S binary and (Fe,Ti)S phases. The calculated Ti-S binary phase diagram showed good agreement with the experimental results. The very low solubility of the Ti solid solution in the Ti-S system, as reported by Murray, agreed well with our calculated results. A binodal phase decomposition of the liquid phase was expected in the S-rich region. The Gibbs energy curve of (Fe,Ti)S between FeS and TiS was found to be convex downward. This is characteristic of an isomorphic solid solution, attributed to the attractive interaction between Fe and Ti in (Fe,Ti)S. The vertical phase diagram between FeS and TiS, obtained using the thermodynamic database, was in good agreement with the experimental results of Mitsui et al. The solubility products of (Fe,Ti)S have been experimentally estimated previously. The calculated solubility product agreed with the experimental value of TiS.

      PubDate: 2017-03-28T08:51:09Z
  • Thermodynamic modelling of the Cr-Nb-Sn system
    • Abstract: Publication date: June 2017
      Source:Calphad, Volume 57
      Author(s): Paul Lafaye, Caroline Toffolon-Masclet, Jean-Claude Crivello, Jean-Marc Joubert
      The Cr-Nb-Sn system has been studied experimentally, by first principles calculation and finally modeled with the Calphad method. The experimental study has been carried out on the Cr-Sn binary system to determine the solubility of Sn in the A2 (Cr) solid solution, but also in the Cr-Nb-Sn ternary system in order to determine phase equilibria of the isothermal section at 800°C and 1100°C. Besides, the formation enthalpies of all the ordered configurations of the C15 and A15 phases and the stoichiometric Nb6Sn5 and NbSn2 phases have been calculated using the Density Functional Theory (DFT). The mixing enthalpies of the A2 binary solid solutions have been estimated using the Special Quasirandom Structures (SQS). All these new experimental and calculated data have been taken into account for a new thermodynamic assessment of the three binary and the ternary systems.

      PubDate: 2017-03-12T21:13:18Z
  • First-principles calculations and thermodynamic modeling of the Sn-Ta
    • Abstract: Publication date: June 2017
      Source:Calphad, Volume 57
      Author(s): Cassie Marker, ShunLi Shang, Xuan L. Liu, Greta Lindwall, Zi-Kui Liu
      A thermodynamic description of the Sn-Ta system was developed using the CALPHAD (CALculation of PHAse Diagram) approach in combination with first-principles calculations. A positive enthalpy of mixing of the body centered cubic phase was predicted, using special quasirandom structures (SQS), indicating the tendency to form a miscibility gap. The finite temperature thermodynamic properties of Ta3Sn and TaSn2 were calculated by the Debye-Grüneisen model as well as phonon calculations using the supercell approach. The results from first-principles calculations along with the previously reported decomposition temperature of TaSn2, 868°K, were used to evaluate the Gibbs energy parameters of the TaSn2, Ta3Sn intermetallics and the liquid phase. No decomposition temperature of Ta3Sn has previously been reported in the literature but was predicted in this work to be 2884°K. The calculated phase diagram agrees well with available experimental information of the Sn-Ta system and also compares well with similar systems such as Nb-Sn and V-Sn.

      PubDate: 2017-03-12T21:13:18Z
  • Thermochemical analysis for the reduction behavior of FeO in EAF slag via
           Aluminothermic Smelting Reduction (ASR) process: Part Ι. Effect of
           aluminum on Fe & Mn recovery
    • Abstract: Publication date: Available online 6 March 2017
      Author(s): Jung Ho Heo, Joo Hyun Park
      We investigated Fe recovery from EAF slag by means of Aluminothermic Smelting Reduction (ASR) at 1773K, especially the quantitative effect of initial Al/FeO molar ratio upon the Fe recovery. Both calculated and experimentally measured system temperatures continuously increased with increasing initial Al/FeO molar ratio. Furthermore, to predict the reduction behavior we calculated variations in the slag composition by using FactSage™ 7.0 software. FeO and Al2O3 contents in molten slag varied sharply within the first 5min of the reaction and stabilized soon thereafter. The aluminothermic reduction of FeO appeared to proceed rapidly and in good stoichiometric balance, based upon the mass balance between the consumption of FeO and MnO (ΔFeO and ΔMnO) and the production of Al2O3 (∆Al2O3). Adding an optimal amount of Al (Al/FeO molar ratio ~ 0.8) yielded a Fe recovery of about 90%. Furthermore, the Mn could also be reduced from the EAF slag in the case of excess Al addition (Al/FeO≥0.8). The solid compound spinel (MgO·Al2O3) was precipitated from the slag during the FeO reduction, as confirmed by means of XRD analysis and thermochemical computations. Herein, the mechanism of ASR reaction between FeO in molten slag and Al is explained in several steps.

      PubDate: 2017-03-08T20:58:42Z
  • Thermochemical analysis for the reduction behavior of FeO in EAF slag via
           Aluminothermic Smelting Reduction (ASR) process: Part II. Effect of
           aluminum dross and lime fluxing on Fe and Mn recovery
    • Abstract: Publication date: Available online 6 March 2017
      Author(s): Jung Ho Heo, Joo Hyun Park
      We investigated Fe recovery from EAF slag by means of aluminothermic smelting reduction (ASR) at 1773K with Al dross as the reductant, especially the effect of the added amount of the fluxing agent CaO on the Fe recovery. The maximum reaction temperature calculated using FactSage™ 7.0 decreased with increasing CaO addition, but the experimentally measured maximum temperatures increased with increasing CaO addition. We calculated the amounts of various phases before and after Al dross addition under different conditions of added CaO. FeO and Al2O3 contents in molten slag sharply varied within the first 5min of the reaction, stabilizing soon thereafter. The aluminothermic reduction of FeO appeared to proceed rapidly and in good stoichiometric balance, based upon the mass balance between the consumption of FeO and MnO (ΔFeO and ΔMnO) and the production of Al2O3 (∆Al2O3). Iron recovery from EAF slag was maximized at about 90% when 40g of CaO was added to 100g slag. Furthermore, Mn could also be reduced from the EAF slags by the metallic Al in the Al dross reductant. The solid compounds of spinel (MgO∙Al2O3) and MgO were precipitated from the slag during the FeO reduction reaction, as confirmed by means of XRD analysis and thermochemical computations. To maximize Fe recovery from EAF slag, it is crucial to control the slag composition, namely to ensure high fluidity by suppressing the formation of solid compounds.

      PubDate: 2017-03-08T20:58:42Z
  • Thermodynamic modeling of the quaternary Al-Cu-Mg-Si system
    • Abstract: Publication date: June 2017
      Source:Calphad, Volume 57
      Author(s): Senlin Cui, In-Ho Jung
      Based on the critically evaluated thermodynamic and phase diagram information available in the literature, thermodynamic modeling of the Cu-Mg, Al-Cu-Mg, Al-Cu-Si, and Cu-Mg-Si systems were conducted using the CALPHAD (CALculation of PHAse Diagrams) technique. The liquid phase was described using the Modified Quasi-chemical Model (MQM), and the solid solution phases were modeled with the Compound Energy Formalism (CEF). Based on the newly obtained and the previously published thermodynamic descriptions of the subsystems, a set of self-consistent thermodynamic description for the Al-Cu-Mg-Si quaternary system was constructed. Comprehensive comparison between the calculated and measured thermodynamic and phase diagram information indicated that most of the reliable experimental data in the quaternary system can be satisfactorily reproduced by the presently obtained thermodynamic description. The optimized thermodynamic parameters can be used for the calculations of the phase diagram and thermodynamic properties of any composition and temperature range in the Al rich Al-Cu-Mg-Si quaternary system.

      PubDate: 2017-03-03T04:04:58Z
  • Experimental investigation and thermodynamic assessment of the Li-Sb
    • Abstract: Publication date: June 2017
      Source:Calphad, Volume 57
      Author(s): Fan Zhang, Shuhong Liu, Jianchuan Wang, Yong Du, Lixian Sun
      Sb and Sb-containing compounds have been attracting a great interest as promising alternative materials for commercial anodes and liquid batteries. The Li-Sb system was studies experimentally by investigating 6 alloys with X-ray diffraction measurement, scanning electron microscopy and electron probe microanalyses. Two binary phases Li2Sb and Li3Sb were confirmed to be stable in this system. Two invariant reactions L→(Sb)+Li2Sb and L+Li3Sb→Li2Sb were identified experimentally based on the microstructures of the as-cast alloys. The eutectic point was determined to be about 40at% Li. The enthalpies of formation for Li2Sb, αLi3Sb and βLi3Sb at 0K were calculated by means of density functional theory and the transition enthalpy between αLi3Sb and βLi3Sb was obtained. Then, the presently obtained results, combined with a critical review of literature data, were used to develop the thermodynamic description of the Li-Sb system by means of CALPHAD method. The liquid phase was treated as (Li, Li3Sb, Sb) using an associate model. The calculated phase diagram and thermodynamic properties can reproduce the available experimental data reasonably.

      PubDate: 2017-03-03T04:04:58Z
  • The exponential excess Gibbs energy model revisited
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): George Kaptay
      The exponential model for the temperature (T) dependence of the excess Gibbs energy of liquid solutions within the framework of the Redlich-Kister polynomials is proven to be an efficient tool to avoid high-T artefacts, such as an artificial inverted miscibility gap, caused by the linear model. However, it has been claimed that the exponential model can lead to a low-T artefact, i.e. to the artificial low-T re-stabilization of the liquid solution. As shown here, this claim is un-supported for all the 15 binary systems studied so far by the exponential model in the literature. Still, the artefact might appear for other systems, or for lower temperatures, as the 15 systems were modelled at and above 298K. To make sure the low-T artefact does not appear, this paper introduces a new, low-T polynomial, which is matched with the exponential model at temperature T*, defined as the lowest liquidus temperature of the given system. The low-T model is described by a four parameter polynomial, obtained analytically from the two fitted parameters of the exponential model, ensuring that the four excess functions (the excess Gibbs energy, the heat of mixing, the excess entropy and the excess heat capacity) are continuous functions of T in the whole T-interval at any composition. When the complexity of the liquid alloy requires more than two semi-empirical parameters, the combined linear-exponential model should be used instead of the exponential model, with the same matching low-T polynomial. The inherently inconsistent nature of the recent LET function (see S.M. Liang, P. Wang, R. Schmid-Fetzer, Calphad 54 (216) 82–96) is discussed, as it was introduced to replace the exponential model. It is proven by the new simplified assessment of the Mg-Si system that the exponential model can be applied to this system without any artifact, contrary to the claim of Schmid-Fetzer et al., Calphad 31 (2007) 131–142.

      PubDate: 2017-02-03T15:37:48Z
  • Novel design of ferronickel smelting slag by utilizing red mud as a
           fluxing agent: Thermochemical computations and experimental confirmation
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Hyun Sik Park, Min Chul Ha, Min Seok Kim, Jung Ho Heo, Joo Hyun Park
      The effect of red mud on the melting behavior of ferronickel slag was investigated in a laboratory-scale horizontal tube furnace. Melting and softening of slag samples fluxed with different amounts of red mud were examined by an in-situ visualization technique in the temperature ranges from 1673K to 1823K. FactSage™ 7.0 was used to perform thermodynamic calculations of the multi-component system of ferronickel slag and red mud. The liquid phase area was extended to lower temperatures by adding red mud, and this implied that red mud was an excellent flux. The primary solid phase field was confirmed to be dependent on the red mud content from X-ray diffraction measurements. Microscopic observations using a scanning electron microscope (SEM-EDX) confirmed that the primary solid phase changed from olivine to spinel with the addition of red mud.

      PubDate: 2017-02-03T15:37:48Z
  • Compositional screening of Zr-Nb-Mo alloys with CALPHAD-type model for
           promising bio-medical implants
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): J.S. Liang, L.B. Liu, G.L. Xu, X. Wang, L.G. Zhang, X. Shi, X.M. Tao
      The increasing demands for biological hard tissue replacements (HTR) press on the development of biomedical implant materials with good biological and mechanical compatibility. Three criteria of screening promising alloy compositions for bio-medical application were proposed: (1). High thermodynamic stability of biological compatible phase to avoid β_bcc→α_hcp and β_bcc→αʹ_hexagonal transformations. (2). Positive tetragonal shear elastic constant C′ and shear modulus to avoid the acoustic lattice softening induced structural transformation. (3). Appropriate Young's modulus of β_type alloy in or close to 10–30GPa to avoid the “stress-shielding effect”. To validate the proposed criteria, the initiatives of computational screening for candidate compositions of Zr-Nb-Mo alloys were implemented by CALPHAD based modeling. With the thermodynamic calculation, not only the plot of T 0 contour was employed to indicate the boundaries of non-classical decomposition of β_bcc phase and martensitic transformation, but also the composition range in which the alloys exhibit relative low critical driving force to trigger nucleation and growth of α_hcp was determined. The Young's modulus at body temperature and the contour of the vanishing tetragonal shear elastic constant were predicted within the entire composition range. By superimposing the composition ranges which individually satisfy the criteria, the “candidate composition” were determined as Zr-(18−24)Nb-(0−3)Mo (atom%). They are in good agreement with the composition in the experimentally fabricated biomedical alloys, thus further exemplify the reliability of the criteria. The proposed criteria together with the CALPHAD based computational methodology as a whole open up a new way to develop the potential bio-medical materials in the framework of Materials Genomes.

      PubDate: 2017-02-03T15:37:48Z
  • B2-disorder phase boundary calculations in Fe rich region of Fe-Si binary
           system with tetrahedron approximation of CVM
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Naoya Kiyokane, Ying Chen, Takako Yamashita, Masayasu Nagoshi, Takaaki Iguchi, Tetsuo Mohri
      The phase boundary between B2 ordered and disordered phases in the Fe-rich region of the Fe-Si binary system is calculated by Cluster Variation Method (CVM). The configurational entropy is formulated within the tetrahedron approximation of CVM, and the internal energy is derived by Cluster Expansion Method (CEM) operated on a set of total energies calculated by DFT. The Debye Gruneisen model is employed to introduce the vibrational effect. The second order transition for the B2 order-disorder transition is confirmed, which is in agreement with the published phase diagram data and the results of previous CALPHAD calculations. The calculated transition temperature in the present study is higher around the stoichiometric composition and lower in the Fe-rich region compared to the experimental transition temperature. One reason for this overestimation and underestimation of the transition temperature may stem from the facts that the local atomic displacement and wide range atomic correlations are not considered in the present study. The transition temperature is also determined using Thermo-Calc software with the SSOL4 database. The transition temperature obtained by Thermo-Calc calculations accurately reproduces the experimental results. Hence, it is considered that the interaction parameters and the ordering parameters of CALPHAD free energy implicitly include the contributions of short range ordering and local atomic displacement.

      PubDate: 2017-02-03T15:37:48Z
  • Experimental study of the solid-liquid phase equilibria at the Si-rich
           region of the Cr-Nb-Si system
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Y. Graz, N. David, J.M. Fiorani, S. Mathieu, S. Mathieu, G.C. Coelho, M. Vilasi
      High temperatures solid-liquid equilibria in the Cr-Nb-Si system are poorly known in the Si-rich area (>20% at Si). In this study, twenty-two as-cast samples were prepared and fully characterized using X-ray diffraction, scanning electron microscopy and quantitative energy dispersive spectrometry. Obtained results lead us to propose a new schematic layout of the liquidus projection of this system.

      PubDate: 2017-01-21T08:49:09Z
  • Thermodynamic modeling of Ti-Fe-Cr ternary system
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Shusen Wang, Kun Wang, Guangyao Chen, Zhu Li, Ziwei Qin, Xionggang Lu, Chonghe Li
      Previous work of the Ti-Fe-Cr ternary system and its related binary systems are reviewed. Based on the thermodynamic descriptions of the Ti-Fe, Ti-Cr and Fe-Cr systems available in the literature, and also the ternary experimental data previously reported, the Ti-Fe-Cr ternary system is reassessed in this work by means of the Calphad method. Isothermal sections at 923K, 1073K and 1273K and three invariant reactions as well as the vertical section TiCr2-TiFe2 are calculated. It is shown that the present calculated results are in good agreement with most of the experimental data.

      PubDate: 2017-01-21T08:49:09Z
  • Data resources for thermophysical properties of metals and alloys, Part 1:
           Structured data capture from the archival literature
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Boris Wilthan, Erik A. Pfeif, Vladimir V. Diky, Robert D. Chirico, Ursula R. Kattner, Kenneth Kroenlein
      In support of the continuous scientific and industrial need for accessible and high-quality thermophysical property data for metals and alloy systems, NIST/TRC is expanding its data archiving and critical evaluation activities to include this area. As part of this effort, a new data-capture software tool was developed. The new tool is described here in detail, including a list of supported properties, descriptions, and justification for capture of specific metadata. The key design features are: the separation of experimental results from author interpretations, a data-capture structure that mimics that of typical published experimental data, extensive and flexible capabilities for phase identification, well-structured capture of metadata related to sample characterization, and quantitatively defined uncertainties. This work (Part 1) marks the completion of an essential first step in the development of a freely available data resource of experimental and critically evaluated thermophysical properties for metallic systems. The next article in this series (Part 2) will describe the first implementation of data analysis tools, as well as channels for dissemination of results to users through online web services and offline software.

      PubDate: 2017-01-13T08:33:14Z
  • Phase equilibria in the Ge-Mn-Ti ternary system at 973K, 1073K and 1173K
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Y. Sun, W.J. Zeng, K. Hu, H.S. Liu, G.M. Cai, Z.P. Jin
      Phase relationships in the Ge-Mn-Ti ternary system have been studied through alloy samples approach. Assisted with Electron Probe Microanalysis (EPMA) and X-ray diffraction (XRD) techniques, isothermal sections at 973K, 1073K and 1173K of this system were constructed and existence of 2 ternary phases, i.e. GeMnTi and Ge2MnTi, were confirmed. In addition, remarkable ternary solubilities in some binary compounds were detected, e.g. Ge in Mn2Ti and Mn in Ge5Ti6 can be up to 15at% and 50at% at 1173K, respectively. Furthermore, the substitution of Ti by Mn atoms in Ge5Ti6 was confirmed with Rietveld refinement results of solid solutions, Ge5(Mn0.30Ti0.70)6 and Ge5(Mn0.67Ti0.33)6.
      Graphical abstract image

      PubDate: 2017-01-13T08:33:14Z
  • First-principles study on segregation of ternary additions for
           MoSi2/Mo5Si3 interface
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Koretaka Yuge
      We investigate segregation behavior of additional elements M (=Ni, Co, Ta) at the C11b/D8m interface for MoSi2–Mo5Si3 alloys, based on first-principles calculation. We first find energetically stable interface structure with interface energy of 0.08eV/Å2 (1.3J/m2). Based on the stable interface, segregation energy for additional elements is calculated for individual atomic layer, which is applied to Monte Carlo statistical simulation under grand-canonical ensemble to quantitatively predict interface segregation profile. We find that our simulation successfully captures the characteristics in measured segregation tendency of (i) similarity in strong segregation at interface both for Ni and Co compared with bulk composition while Ta does not exhibit interface segregation and (ii) stronger segregation for Ni than for Co. The present results indicate that measured segregated interface for MoSi2–Mo5Si3 alloys can be thermodynamically stable.

      PubDate: 2017-01-13T08:33:14Z
  • Phase equilibria, thermodynamics and microstructure simulation of
           metastable spinodal decomposition in c–Ti1−xAlxN coatings
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Jingjing Zhou, Jing Zhong, Li Chen, Lijun Zhang, Yong Du, Zi-Kui Liu, Paul H. Mayrhofer
      Based on the experimental equilibrium data on spinodal decomposition in the literature together with the newly measured data in the present work, a complete metastable phase diagram for the pseudo-binary c–TiN/c-AlN system was constructed for the first time, from which a self-consistent thermodynamic description was then established by means of CALculation of PHAse Diagram (CALPHAD) method with the aid of first-principles computed free energies. By coupling with the CALPHAD thermodynamic database, two- and three-dimensional quantitative numerical simulations of microstructure evolution in metastable c–Ti1−xAlxN coatings during spinodal decomposition were performed using Cahn-Hilliard model. Three sets of diffusivity data available in the literature were carefully screened by comparing the simulated microstructures with the experimental ones, and one of them was chosen for the final simulations. The simulated composition wavelengths during spinodal decomposition at different temperatures agree with the experimental data. Moreover, the effect of the composition fluctuation on the microstructure evolution during spinodal decomposition was also comprehensively investigated.

      PubDate: 2017-01-06T07:54:15Z
  • Thermodynamic modelling of Ti-Zr-N system
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Soumya Sridar, Ravi Kumar, K.C. Hari Kumar
      Thermodynamic modelling of Ti-Zr-N system is performed using Calphad method coupled with ab initio calculations. The energies of formation of stable and metastable end-members of sublattice formulations of solid phases in Zr-N system and enthalpy of mixing of the mixed nitride (Ti, Zr)N (δ) are calculated using ab initio method. Phonon calculations are used to compute the Gibbs energies of stoichiometric ZrN and the mixed nitride δ. With the aid of experimental thermochemical and constitutional data from the literature along with the results of ab initio calculations, thermodynamic optimization is carried out to obtain the Gibbs energy model parameters.

      PubDate: 2017-01-06T07:54:15Z
  • Critical reassessment of the Fe-Si system
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Senlin Cui, In-Ho Jung
      The Fe-Si system has been studied extensively due to its importance in steelmaking and electrical-magnetic applications. Thermodynamic and phase diagram data of the Fe-Si system available in the literature were critically evaluated and re-optimized to improve the thermodynamic description of this system. Two sets of optimized model parameters were obtained to reproduce the available and reliable literature data. In each set of parameters, the liquid phase was described using the modified quasi-chemical model or the Bragg-Williams random mixing model. The A2/B2 and B2/D03 order-disorder transitions were also taken into account in the present study.

      PubDate: 2017-01-06T07:54:15Z
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