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  Subjects -> ENGINEERING (Total: 2269 journals)
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ENGINEERING (1201 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     Full-text available via subscription   (Followers: 5)
AASRI Procedia     Open Access   (Followers: 14)
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: 207)
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Acta Polytechnica : Journal of Advanced Engineering     Open Access   (Followers: 1)
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Acta Universitatis Cibiniensis. Technical Series     Open Access  
Active and Passive Electronic Components     Open Access   (Followers: 7)
Adaptive Behavior     Hybrid Journal   (Followers: 10)
Adıyaman Üniversitesi Mühendislik Bilimleri Dergisi     Open Access  
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American Journal of Environmental Engineering     Open Access   (Followers: 16)
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Analele Universitatii Ovidius Constanta - Seria Chimie     Open Access  
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Applicable Algebra in Engineering, Communication and Computing     Hybrid Journal   (Followers: 2)
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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: 7)
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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)
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Beni-Suef University Journal of Basic and Applied Sciences     Open Access   (Followers: 3)
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Biofuels Engineering     Open Access  
Biointerphases     Open Access   (Followers: 1)
Biomaterials Science     Full-text available via subscription   (Followers: 8)
Biomedical Engineering     Hybrid Journal   (Followers: 16)
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Biomedical Microdevices     Hybrid Journal   (Followers: 8)
Biomedical Science and Engineering     Open Access   (Followers: 4)
Biomedizinische Technik - Biomedical Engineering     Hybrid Journal  
Biomicrofluidics     Open Access   (Followers: 4)
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Biotechnology Progress     Hybrid Journal   (Followers: 40)
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)
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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     Full-text available via subscription   (Followers: 14)
Canadian Journal of Remote Sensing     Full-text available via subscription   (Followers: 40)
Case Studies in Engineering Failure Analysis     Open Access   (Followers: 7)
Case Studies in Thermal Engineering     Open Access   (Followers: 4)
Catalysis Communications     Hybrid Journal   (Followers: 6)
Catalysis Letters     Hybrid Journal   (Followers: 3)
Catalysis Reviews: Science and Engineering     Hybrid Journal   (Followers: 7)
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: 4)
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: 10)
CIRP Journal of Manufacturing Science and Technology     Full-text available via subscription   (Followers: 13)
City, Culture and Society     Hybrid Journal   (Followers: 20)
Clay Minerals     Full-text available via subscription   (Followers: 8)
Clean Air Journal     Full-text available via subscription   (Followers: 2)
Coal Science and Technology     Full-text available via subscription   (Followers: 4)
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Cogent Engineering     Open Access   (Followers: 2)
Cognitive Computation     Hybrid Journal   (Followers: 4)
Color Research & Application     Hybrid Journal   (Followers: 1)
COMBINATORICA     Hybrid Journal  
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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: 23)
Composite Interfaces     Hybrid Journal   (Followers: 5)
Composite Structures     Hybrid Journal   (Followers: 242)
Composites Part A : Applied Science and Manufacturing     Hybrid Journal   (Followers: 175)
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Composites Science and Technology     Hybrid Journal   (Followers: 159)
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CTheory     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  [3041 journals]
  • 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
           system
    • 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
      Source:Calphad
      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
      Source:Calphad
      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
           system
    • 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
       
  • Evaluation of thermodynamic data and phase equilibria in the system
           Ca–Cr–Cu–Fe–Mg–Mn–S part I: Binary and quasi-binary subsystems
           
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Tatjana Jantzen, Klaus Hack, Elena Yazhenskikh, Michael Müller
      The Ca–Cr–Cu–Fe–Mg–Mn–S system has been thermodynamically assessed using all available experimental data. The thermodynamic description of the high-temperature phase Chromium and Iron Pyrrhotite is described using a two-sublattice model which allows the description of the stability range of this phase in the binary Fe–S and Cr–S systems and also the solubility of such elements as Cu, Mg and Mn in the binary systems. Particular attention was given also to the phases Oldhamite and Digenite, which exhibit very wide solubility with respect to the metal elements. In this part of the report binary and quasi-binary subsystems are presented.

      PubDate: 2017-03-03T04:04:58Z
       
  • Evaluation of thermodynamic data and phase equilibria in the system
           Ca-Cr-Cu-Fe-Mg-Mn-S Part II: Ternary and quasi-ternary subsystems
    • Abstract: Publication date: Available online 10 February 2017
      Source:Calphad
      Author(s): Tatjana Jantzen, Klaus Hack, Elena Yazhenskikh, Michael Müller
      The Ca-Cr-Cu-Fe-Mg-Mn-S system has been thermodynamically assessed using all available experimental data. Sulfur is introduced into the thermodynamic description of 8 solid solution phases such as Thiospinel, Digenite, Oldhamite, Cu2S-I, Cu2S-II, Pyrrhotite, Brezinaite, Chalcopyrite-HT using available experimental information. Particular attention was given to the phase Pyrrhotite which forms at high temperatures a solid solution with end-members Fe1−xS and Cr1−xS in the ternary Cr-Fe-S system, and also the phase Digenite, which exhibits very wide solubility toward Pyrrhotite in the Cu-Fe-S system. In this part of the report ternary and quasi-ternary subsystems are presented while all relevant binary systems as well as pseudo-binary sections have already been presented in Part I of this series.

      PubDate: 2017-02-17T03:15:02Z
       
  • Experimental investigation and thermodynamic calculations of the
           Ag–Ga–Sn phase diagram
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Milena Premović, Yong Du, Dusko Minić, Bo Sundman, Cong Zhang, Andy Watson, Dragan Manasijević, Aleksandar Djordjević
      Phase equilibria in the Ag–Ga–Sn ternary system have been studied experimentally by using differential thermal analysis (DTA), scanning electron microscopy (SEM) with energy dispersive X-ray spectroscopy (EDS) and X-ray diffraction (XRD). Three vertical sections (Ag–Ga50Sn50, Ga–Ag50Sn50 and Sn–Ag50Ga50) and one isothermal section at 100°C were experimentally established. Based on available information in the literature and present experimental results, a thermodynamic description of the ternary Ag-Ga-Sn system has been developed by using CALPHAD method. Reasonable agreement between experimental data and the calculated phase diagrams is reached. The liquid projection and invariant equilibria have been calculated by using presently obtained thermodynamic parameters.

      PubDate: 2017-02-10T15:55:08Z
       
  • First-principles study of the Cu-Pd phase diagram
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Feiyang Geng, Jacob R. Boes, John R. Kitchin
      The equilibrium phase diagram of a Cu-Pd alloy has been computed using cluster expansion and Monte Carlo simulation methods combined with density functional theory. The computed phase boundaries show basic features that are consistent with the experimentally reported phase diagram. Without vibrational free energy contributions, the order-disorder transition temperature is underestimated by 100K and the critical point is inconsistent with experimental result. The addition of vibrational free energy contributions yields a more qualitatively correct Cu-Pd phase diagram in the Cu rich region.

      PubDate: 2017-02-10T15:55:08Z
       
  • Diffusion study in bcc_A2 Fe-Mn-Si system: Experimental measurement and
           CALPHAD assessment
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Shuwen Deng, Weimin Chen, Jing Zhong, Lijun Zhang, Yong Du, Li Chen
      Based on the recently developed numerical inverse method, high-throughput measurement of the composition-dependent interdiffusivity matrices in the bcc_A2 Fe-Mn-Si alloys at 1173, 1273 and 1373K was performed in the present work. To verify the reliability of the presently determined interdiffusivities, the ternary interdiffusivities evaluated by the traditional Matano-Kirkaldy method at the intersection points of the diffusion paths were employed to make a direct comparison. Subsequently, on the basis of the presently obtained interdiffusivities together with the thermodynamic descriptions for bcc_A2 phase in the Fe-Mn-Si system, atomic mobilities of Fe, Mn and Si in bcc_A2 Fe-Mn-Si alloys were assessed by means of DICTRA (DIffusion Controlled TRAnsformatim) software package. The comprehensive comparison between various calculated/model-predicted diffusion properties, including interdiffusivities, concentration profiles, interdiffusion fluxes and diffusion paths, and the experimental data indicates that most of the experimental data can be well produced by the presently obtained atomic mobilities. Moreover, the reliability of the present atomic mobilities was further validated by reproducing the experimental composition profiles which were not utilized in the assessment procedure.

      PubDate: 2017-02-10T15:55:08Z
       
  • Thermodynamic modeling of the Cu-Fe-Cr and Cu-Fe-Mn systems
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Senlin Cui, In-Ho Jung
      All the thermodynamic and phase diagram information available in the literature on the Cu-Cr system, Cu-Fe-Cr system, and Cu-Fe-Mn system were critically evaluated and used in the thermodynamic optimization to obtain a set of consistent thermodynamic model parameters for the systems. The liquid solutions for the Cu-Cr, Cu-Mn, Fe-Cr, Cu-Fe-Cr, and Cu-Fe-Mn systems were described using the Modified Quasichemical Model (MQM) with pair approximation. The solid solution phases were modeled using the Bragg-Williams random mixing model. Accurate reproduction of all the reliable phase diagram and thermodynamic property data indicates the high reliability of the present thermodynamic optimizations.

      PubDate: 2017-02-10T15:55:08Z
       
  • Investigation of phase equilibria in the Ti-Co-Zr ternary system
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Y. Zeng, L.L. Zhu, G.M. Cai, H.S. Liu, J.W. Huang, Z.P. Jin
      Isothermal sections of the Ti-Co-Zr ternary system at 1073K and 1173K were determined using Ti-Co-Zr diffusion triples and equilibrated alloys with optical microscopy (OM), X-ray diffraction (XRD), scanning electron microscope (SEM) and electron probe micro-analysis (EPMA) techniques. A unknown ternary phase with composition of ~Ti31.3Co37.9Zr30.8 was observed to be stable at both 1073K and 1173K. Two continuous solid solutions Co2(Ti, Zr) and Co(Ti, Zr) were formed between the binary intermediate compounds Co2Ti (c) and Co2Zr (c) as well as between the CoTi and CoZr intermediate compounds, respectively. The solubility of Zr in the CoTi2 phase was nearly 55.0at% at both 1073K and 1173K, and the Co11Zr2 phase was proved to be non-existent at 1073K and 1173K. Liquid phase was observed at 1173K and exists with a wide range in the Ti-Zr-rich part.

      PubDate: 2017-02-10T15:55:08Z
       
  • 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
       
  • The Cr-Nb-Si system: Improved thermodynamic modelling and its use in
           simulation of Laves phase in steel
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Aurélie Jacob, Erwin Povoden-Karadeniz, Ernst Kozeschnik
      Thermodynamic modelling of the Cr-Nb-Si ternary system is revised considering new findings in the binary Cr-Nb and extension to multicomponent systems. Thermodynamic model parameters of intermetallic phases are re-optimized based on density functional theory (DFT) calculations and experimental data. Particular attention was given to the transformations of Laves phase polytypes (i.e. C14 and C15). The calculated phase stabilities of technologically relevant Laves phase polytypes C14 and C15 are discussed. Their extension to multicomponent systems is tested for typical steel grades used in high-temperature applications. C14 is the dominant phase in high Cr ferritic steel.

      PubDate: 2016-12-27T07:12:57Z
       
  • Critical thermodynamic re-evaluation and re-optimization of the
           CaO–FeO–Fe2O3–SiO2 system
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Taufiq Hidayat, Denis Shishin, Sergei A. Decterov, Evgueni Jak
      Comprehensive literature review, critical re-assessment and thermodynamic re-optimization of phase diagrams and thermodynamic properties of all phases have been carried out for the CaO–FeO–Fe2O3–SiO2 system. Thermodynamic assessments of this system were previously published, however some of them were incomplete or described only limited range of compositions. In addition, more recent important experimental data have been available after previous assessments. The Modified Quasichemical model is used to describe the Gibbs energy of the liquid slag. The monoxide, wollastonite, α-Ca2SiO4 and α’-Ca2SiO4 solid solutions are described using the random mixing Bragg-Williams model. Spinel, olivine, pyroxene and melilite solid solutions are modelled using sublattice model based on the Compound Energy Formalism. A set of optimized parameters for the thermodynamic models has been obtained which reproduces all available experimental data within the experimental uncertainties from sub-solidus to above the liquidus temperatures at all compositions and atmosphere conditions.

      PubDate: 2016-12-07T04:48:45Z
       
  • Critical evaluation and thermodynamic assessment of the MgO-V2O5 and
           CaO-V2O5 systems in air
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Zhanmin Cao, Nai Wang, Wei Xie, Zhiyu Qiao, In-Ho Jung
      The MgO-V2O5 and CaO-V2O5 systems in air have been critically evaluated and thermodynamically assessed based on available experimental data. The liquid phase is described by the modified quasichemical model and all intermediate phases are treated as stoichiometric compounds. A set of self-consistent model parameters for all phases in both systems is obtained. The experimental phase equilibria and thermodynamic data in air are well reproduced within experimental error limits.

      PubDate: 2016-12-07T04:48:45Z
       
  • ‘Thermodynamic assessment of the Ag-Zr and Cu-Zr binary systems
    • Abstract: Publication date: December 2016
      Source:Calphad, Volume 55, Part 2
      Author(s): Hsien-Ming Hsiao, Song-Mao Liang, Rainer Schmid-Fetzer, Yee-wen Yen
      The Ag-Zr and Cu-Zr binary systems are thermodynamically reassessed in this study. Not only phase diagrams, but also thermodynamic properties, such as enthalpy of formation for solids, activity for liquid, and enthalpy of mixing for liquid, are all calculated and compared with available experimental data to assure the accuracy of the assessment. Cu2Zr and Cu24Zr13 phases are considered as meta-stable phases, which would not exist in the Cu-Zr equilibrium phase diagram. The artifact of liquid miscibility gap at high temperature is avoided in the presently calculated phase diagrams.

      PubDate: 2016-12-07T04:48:45Z
       
  • Thermodynamic remodeling of the Al–Pt system towards an assessment of
           the Al–Ni–Pt system
    • Abstract: Publication date: December 2016
      Source:Calphad, Volume 55, Part 2
      Author(s): Xuan L. Liu, Greta Lindwall, Richard Otis, Hojong Kim, Zi-Kui Liu
      The thermodynamic CALPHAD description of the Al–Pt system is remodeled. The four sub-lattice (4SL) model for the ordered/disordered fcc and bcc phases is adopted resulting in improved agreement with experiment and first-principles information compared to previous descriptions. First-principles calculations are performed and the results are used in addition to available experimental data as input for the modeling. Modeling results agree well with most experimental phase equilibria and thermochemical data compiled. Special attention is also paid to the metastable phase diagrams to ensure that the parameters obtained in the modeling do not present unphysical results in the metastable regime. The obtained fcc and bcc descriptions are converted to two sublattice (2SL) models to enable combination with available multi-component Ni-base superalloy descriptions. The converted Al–Pt system is extended into the Al–Ni–Pt ternary system to study its extrapolation characteristics using available thermodynamic and thermochemical data. It is found that the 2SL model is not adequate in capturing the thermodynamic behavior of the fcc-based phases found in the ternary Al–Ni–Pt system. Possible approaches for future work is discussed.

      PubDate: 2016-12-07T04:48:45Z
       
  • CALPHAD-type thermodynamic assessment of the Ti–Mo–Cr–V
           quaternary system
    • Abstract: Publication date: December 2016
      Source:Calphad, Volume 55, Part 2
      Author(s): Biao Hu, Jiong Wang, Chao Wang, Yong Du, Jinbo Zhu
      Based on the thermodynamic descriptions of six constitutive binary systems (Ti–Mo, Ti–Cr, Ti–V, Mo–Cr, Mo–V and Cr–V) as well as the experimental phase equilibria data of the ternary and quaternary systems available in the literature, the Ti–Mo–Cr–V quaternary system has been evaluated using the CALPHAD (CALculation of PHAse Diagram) approach. There are no ternary and quaternary compounds in this quaternary system. The solution phases, i.e. liquid, bcc ((βTi), (Mo), (Cr) and (V)) and hcp (αTi), are described by the substitutional solution model. The Laves phase αCr2Ti is modeled using the two sublattice model (Cr, Mo, Ti,V)2(Cr, Mo, Ti,V)1 with Mo and V entering both sublattices. A set of self-consistent thermodynamic parameters for the Ti–Mo–Cr–V systems is obtained. The present thermodynamic description can satisfactorily account for most of the reliable experimental data. The complete liquidus and solidus projection of the Ti–Mo–Cr, Ti–Mo–V and Mo–Cr–V systems are also presented.

      PubDate: 2016-12-07T04:48:45Z
       
  • Experimental investigation of phase relations in Al-Co-Y ternary system
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Yurong Jiang, Xian Li, Yun Jiang, Shuaixiong Huang, Xi Shi, Cun Mao, Ligang Zhang, Libin Liu, Feng Zheng
      Phase relations in the Al-Co-Y ternary system at 1173K have been established by means of scanning electron microscopy (SEM), electron probe microanalysis (EPMA) and X-ray diffraction (XRD) techniques. Isothermal section at 1173K of this system was constructed, which consists of 27 three-phase regions and 50 two-phase regions (27wider+23line). The ternary compound τ5-AlCo2Y2 has been confirmed to exist and the crystal structure has been preliminarily analyzed with pattern indexing method as well. The intermetallic phase Co2Y, Co3Y, Co7Y2, Co5Y, Co17Y2, Al2Y, τ4-AlCoY and τ5-AlCo2Y2 were expressed as the formula of AlxCo2−xY, AlxCo3−xY, AlxCo7−xY2, AlxCo5−xY, AlxCo17−xY2, Al2−xCoxY, Al1+xCo1−xY and Al1−xCo2+xY2, respectively.
      Graphical abstract image

      PubDate: 2016-11-30T04:39:23Z
       
  • Thermodynamic descriptions of the Sb/Ge unary systems
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Chengliang Xu, Changrong Li, Shuanglin Chen, Cuiping Guo, Zhenmin Du, Yue Yuan
      This paper focuses on the theoretical descriptions of the Gibbs energies concerning the unary systems of Antimony and Germanium. The Gibbs energy expressions of the vapor phase and the condensed phases are included in order to study the influences of temperature and pressure on the phase equilibrium status. The vapor phase is treated as a real solution of the constituent species by considering the fugacity coefficients of gas species in order to assure the reasonability of the P-T (Pressure-Temperature) diagrams at high pressure. The condensed phases are described in the light of the pressure dependent Murnaghan equation which is presented as a pressure dependent contribution Gpres in the present work. The pressure correction factors for the condensed phases include the molar volume, the parameters of the variations of the thermal expansivity and the compressibility with temperature, and the variation of the bulk modulus with pressure. The related parameters of the vapor phase and all the condensed phases are thermodynamically optimized for Sb and Ge unary systems, on the basis of experimental measurements in literature. The calculated results of the P-T relations and the P-V (Pressure-Volume) curves agree well with the experimental data. The calculated slope of liquid-solid coexistence curve at the low pressure of the P-T phase diagram of Sb unary system follows Clausius-Clapeyron equation. The calculated heat capacity curves of condensed phases of Sb and Ge are analyzed and discussed to assure the reasonability of the thermodynamic models described in the paper. The present thermodynamic descriptions of both unary systems are of great benefit to the preparation process of the CoSb3-based thermoelectric materials, especially for the prevention of the volatilization of Sb containing vapor species and the determination of the sintering temperature under certain pressure.

      PubDate: 2016-11-30T04:39:23Z
       
  • Phase formations in low density high entropy alloys
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Weihua Sun, Xuejun Huang, Alan A. Luo
      Phase formations in high entropy alloys (HEAs) with at least two light elements in literature are predicted by CALPHAD (CALculation of PHAse Diagrams) thermodynamic calculations and the results are compared with experimental observations. The comparison suggests that the applicability of traditional CALPHAD calculations depends on the manufacturing processes of HEAs. Factors such as solute trapping, energies of defects need to be considered while predicting phases in HEAs prepared by non-equilibrium processes. The effects of light elements (Al, Ti, Si, alkali and alkaline earth metals) on the phase formations in HEAs are discussed. Especially, intermetallics predicted for Si-containing HEAs by traditional CALPHAD calculation can be suppressed in rapid solidification process, due to the solute trapping effect. Mg or other alkali and alkaline earth metals can lead to the formations of various intermetallics in HEAs prepared by conventional casting, but could be dissolved into solid solutions by non-equilibrium processes such as mechanical alloying. It is proposed that non-equilibrium processes may be an effective way to introduce light elements Si, alkali and alkaline earth metals into HEAs.

      PubDate: 2016-11-30T04:39:23Z
       
  • An assessment of the Ca-V-O system
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Yang Yang, Huahai Mao, Malin Selleby
      The Ca-V-O system is studied with an emphasis on the following oxide sub-systems: CaO-V2O5, CaO-V2O3, V2O5-CaV2O5 and CaO-V2O5-VO2. The aim of the present assessment is to obtain a thermodynamic description of the Ca-V-O system. The compound energy formalism was used to describe the liquid by applying the ionic two-sublattice model and the β-bronze phase CaxV2O5 (0.17≤x≤0.33) using a three-sublattice model. Phase equilibria and thermodynamic properties were critically evaluated using the CALPHAD approach and a consistent set of thermodynamic model parameters was obtained. Satisfactory agreement between calculated and experimental values is achieved.

      PubDate: 2016-11-30T04:39:23Z
       
  • Experimental and thermodynamic study of the role of titanium in the
           microstructural and thermal properties of cast Ni–Cr–C–Ti alloys
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Patrice Berthod, Estelle Kretz, Floriane Allègre
      Three compositions of the {Ni–25Cr–0.25 or 0.50C–1 or 2Ti}-type were studied by thermodynamic calculations for anticipating their melting temperature ranges and their microstructures at 1200°C. In parallel the corresponding alloys were synthesized by classical foundry and subjected to Differential Thermal Analysis and exposures at 1200°C followed by metallographic characterization. Calculations and experiments are globally consistent concerning the melting range temperatures, the microstructures in the as-cast state and after aging at 1200°C. Good agreement was also found concerning the carbides fractions and the matrixes’ chemical compositions.

      PubDate: 2016-11-30T04:39:23Z
       
  • PrecHiMn-4—A thermodynamic database for high-Mn steels
    • Abstract: Publication date: March 2017
      Source:Calphad, Volume 56
      Author(s): Bengt Hallstedt, Alexandra V. Khvan, Bonnie B. Lindahl, Malin Selleby, Shuhong Liu
      This paper concerns a Calphad database that was developed to describe precipitation of cubic carbides and nitrides (V, Nb and Ti) in high manganese steels and to describe phase equilibria in high manganese steels with high aluminium content. The database has also been shown to be useful for calculations on medium manganese steels and low-density steels with varying aluminium additions. Thus the database covers a significant fraction of the steels that are termed advanced high strength steels (AHSS) of the second and third generation. A number of systems were assessed (or reassessed) for the database, namely Fe–Mn–Al, Fe–Mn–C, Fe–Nb, Mn–Nb, Fe–Mn–Nb, Fe–Nb–V, Fe–Nb–C, Mn–Nb–C, Fe–Mn–Nb–C, Nb–N, Fe–Mn–Nb–N. The remaining systems were taken from published assessments. The database covers the elements Fe, Mn, Al, Si, V, Nb, Ti, C and N.

      PubDate: 2016-11-30T04:39:23Z
       
  • Foreword
    • Abstract: Publication date: December 2016
      Source:Calphad, Volume 55, Part 1


      PubDate: 2016-11-30T04:39:23Z
       
  • Thermodynamic assessment of the PbO–V2O5 system
    • Abstract: Publication date: December 2016
      Source:Calphad, Volume 55, Part 1
      Author(s): Wei Xie, Nai Wang, Zhiyu Qiao, Zhanmin Cao
      Based on the experimental phase equilibria and thermodynamic data, a critical evaluation and thermodynamic assessment of the PbO–V2O5 system has been performed. The liquid phase is described by the modified quasichemical model, which takes short-range ordering in liquid solution into account. All intermediate phases are treated as stoichiometric compounds. A set of self-consistent thermodynamic functions for all phases in the PbO–V2O5 system is obtained. The available phase equilibria and thermodynamic data are reproduced well within experimental error limits.

      PubDate: 2016-11-30T04:39:23Z
       
  • Application of thermochemical modeling to assessment/evaluation of nuclear
           fuel behavior
    • Abstract: Publication date: December 2016
      Source:Calphad, Volume 55, Part 1
      Author(s): Theodore M. Besmann, Jacob W. McMurray, Srdjan Simunovic
      The combination of new fuel compositions and higher burn-ups envisioned for the future means that representing fuel properties will be much more important, and yet more complex. Behavior within the oxide fuel rods will be difficult to model owing to the high temperatures, and the large number of elements generated and their significant concentrations that are a result of fuels taken to high burn-up. This unprecedented complexity offers an enormous challenge to the thermochemical understanding of these systems and opportunities to advance solid solution models to describe these materials. This paper attempts to model and simulate that behavior using an oxide fuels thermochemical description to compute the equilibrium phase state and oxygen potential of LWR fuel under irradiation.

      PubDate: 2016-11-30T04:39:23Z
       
  • Thermodynamic assessment of the Nd2O3-CaO-SiO2 ternary system
    • Authors: Thu Hoai Le; Kai Tang; Sander Arnout; Annelies Malfliet; Bart Blanpain; Muxing Guo
      Abstract: Publication date: Available online 19 September 2016
      Source:Calphad
      Author(s): Thu Hoai Le, Kai Tang, Sander Arnout, Annelies Malfliet, Bart Blanpain, Muxing Guo
      In order to enable efficient recycling of rare earth metals through high temperature processes, the phase relations in rare earth oxide containing slags need to be understood. A thermodynamic description of the CaO-SiO2-Nd2O3 ternary system and its Nd-containing binary subsystems was, therefore, constructed in this study, based on existing phase diagram and thermodynamic data. The Gibbs energy of the liquid oxides in the CaO-SiO2-Nd2O3 system was modeled using the Modified Quasichemical Model. The solid phases Ca2-2xNd2xSiO4Ox, Ca3-3xNd2xSiO5, and Ca2+10xNd8-8x(SiO4)6O2-2x were modeled with polynomial expansions of the excess Gibbs energy. The optimized phase diagram of the CaO-SiO2-Nd2O3 system is in good agreement with the experimental data.

      PubDate: 2016-09-23T15:47:43Z
      DOI: 10.1016/j.calphad.2016.08.006
       
  • Critical evaluation and thermodynamic optimization of the Sn–RE systems:
           Part II. Sn–RE system (RE=Gd, Tb, Dy, Ho, Er, Tm, Lu and Y)
    • Authors: Junghwan Kim; In-Ho Jung
      Abstract: Publication date: Available online 6 September 2016
      Source:Calphad
      Author(s): Junghwan Kim, In-Ho Jung
      A critical evaluation and optimization of all available phase diagrams and thermodynamic data of the binary Sn–RE (RE=Gd, Tb, Dy, Ho, Er, Tm, Lu and Y) systems was conducted to obtain reliable thermodynamic functions of all the phases in the system. In particular, the thermodynamic properties of liquid phase were described using the Modified Quasichemical Model which takes into account the short range ordering of solution. The systematic analysis and the uncertainties in the Sn–RE systems were discussed.

      PubDate: 2016-09-10T21:22:49Z
      DOI: 10.1016/j.calphad.2016.08.005
       
  • Critical evaluation and thermodynamic optimization of the Sn–RE systems:
           Part I. Sn–RE system (RE=La, Ce, Pr, Nd and Sm)
    • Authors: Junghwan Kim; Eric Thibodeau; Kim Tetley-Gerard; In-Ho Jung
      Abstract: Publication date: Available online 6 September 2016
      Source:Calphad
      Author(s): Junghwan Kim, Eric Thibodeau, Kim Tetley-Gerard, In-Ho Jung
      A critical evaluation and optimization of all available phase diagrams and thermodynamic data of the binary Sn–RE (RE=La, Ce, Pr, Nd and Sm) systems was conducted to obtain reliable thermodynamic functions of all the phases in the systems. In particular, the thermodynamic properties of liquid phase were described using the Modified Quasichemical Model which takes into account the short range ordering of solution. In the thermodynamic optimization, a systematic analysis involving the similarity and periodicity in the phase diagrams and the thermodynamic properties observed in the lanthanide series was applied to resolve inconsistencies in the available experimental data and to estimate the unknown thermodynamic properties and phase equilibria data.

      PubDate: 2016-09-06T20:45:41Z
      DOI: 10.1016/j.calphad.2016.08.004
       
  • Reprint of: FactSage thermochemical software and databases,
           2010–2016
    • Authors: C.W. Bale; E. Bélisle; P. Chartrand; S.A. Decterov; G. Eriksson; A.E. Gheribi; K. Hack; I.-H. Jung; Y.-B. Kang; J. Melançon; A.D. Pelton; S. Petersen; C. Robelin; J. Sangster; P. Spencer; M-A. Van Ende
      Abstract: Publication date: Available online 8 August 2016
      Source:Calphad
      Author(s): C.W. Bale, E. Bélisle, P. Chartrand, S.A. Decterov, G. Eriksson, A.E. Gheribi, K. Hack, I.-H. Jung, Y.-B. Kang, J. Melançon, A.D. Pelton, S. Petersen, C. Robelin, J. Sangster, P. Spencer, M-A. Van Ende
      The FactSage computer package consists of a series of information, calculation and manipulation modules that enable one to access and manipulate compound and solution databases. With the various modules running under Microsoft Windows® one can perform a wide variety of thermochemical calculations and generate tables, graphs and figures of interest to chemical and physical metallurgists, chemical engineers, corrosion engineers, inorganic chemists, geochemists, ceramists, electrochemists, environmentalists, etc. This paper presents a summary of the developments in the FactSage thermochemical software and databases during the last six years. Particular emphasis is placed on the new databases and developments in calculating and manipulating phase diagrams.

      PubDate: 2016-08-10T16:17:46Z
      DOI: 10.1016/j.calphad.2016.07.004
       
  • Modelling thermal phosphorus recovery from sewage sludge ash
    • Authors: Sander Arnout; Els Nagels
      Abstract: Publication date: Available online 8 August 2016
      Source:Calphad
      Author(s): Sander Arnout, Els Nagels
      Phosphorus is an essential and irreplaceable element for life, and its growing production is mainly based on the processing of non-renewable phosphate ores, often extracted in regions with political instability risks, making it a critical element. An alternative phosphorus source, explored in the RecoPhos project, is found in sewage sludge ash. In this project, an inductively heated packed carbon bed reactor has been developed to treat the ashes at high temperature. Phosphorus is recovered by reduction and vaporization, and can be recovered as white phosphorus or phosphoric acid. In order to describe the chemistry and predict the potential outputs and yields, InsPyro has developed thermodynamic models for the system and the reactor. The results for the reduction behavior of slag, ferrophosphorus formation, and overall P recovery show good agreement with lab and pilot scale tests. Using the model, optimal reduction and fluxing parameters can be determined.

      PubDate: 2016-08-10T16:17:46Z
      DOI: 10.1016/j.calphad.2016.06.008
       
  • Thermodynamics and kinetics of gaseous metal hydroxide formation from
           oxides relevant to power and propulsion applications
    • Authors: E.J. Opila
      Abstract: Publication date: Available online 8 August 2016
      Source:Calphad
      Author(s): E.J. Opila
      The thermodynamics and kinetics of gaseous metal hydroxide formation from simple oxides important for power and propulsion applications are reviewed. The transpiration technique for determining thermodynamics of gaseous metal hydroxide is highlighted. The status of thermodynamic data for CrO2(OH)2(g), Si(OH)4(g), and Al(OH)3(g) in available databases is described. A thermodynamic argument is presented for the trend that gaseous metal hydroxides with more –OH groups will have a greater pressure dependence and a lower temperature dependence of reaction from their condensed phase oxide than those gaseous metal hydroxides with few –OH groups. Finally, the need for thermodynamic data for Ti-, Mn-, Y-, and Ta-gaseous metal hydroxides is summarized.

      PubDate: 2016-08-10T16:17:46Z
      DOI: 10.1016/j.calphad.2016.06.007
       
  • Simulation of ferro-alloy smelting in DC arc furnaces using Pyrosim and
           FactSage
    • Authors: Rodney T. Jones; Markus W. Erwee
      Abstract: Publication date: Available online 7 June 2016
      Source:Calphad
      Author(s): Rodney T. Jones, Markus W. Erwee
      Mintek has applied DC arc furnace technology to the reductive smelting of numerous materials over more than three decades. The first industrial implementation of this technology was for the smelting of chromite fines to produce ferrochromium in 1984. Since 1985, process simulation has been carried out using Pyrosim and FactSage software to study this process. Some examples are presented of the mass and energy balances and thermodynamic calculations used for the steady-state simulation of chromite smelting for the production of ferrochromium. There is a place for equilibrium calculations involving non-ideal slag and alloy solutions, as well as for empirical models that can be used in an operating plant environment.

      PubDate: 2016-06-12T13:24:21Z
      DOI: 10.1016/j.calphad.2016.05.003
       
 
 
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