Modelling of phase diagrams and thermodynamic properties using Calphad method – Development of thermodynamic databases

Kroupa, Aleš

doi:10.1016/j.commatsci.2012.02.003

Cited by 110 publications

(60 citation statements)

References 21 publications

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“…The CALPHAD approach is semi-empirical method based on the sequential modelling of the thermodynamic properties of multicomponent systems, which needs basic amount of experimental data for creation of robust, consistent and reliable set of thermodynamic parameters describing simple systems. Such data allows extrapolation of phase diagrams and thermodynamic properties modelling to regions not studied experimentally and/or to more complex systems [31]. The detailed and very comprehensive description of the CALPHAD method was published by Saunders and Miodownik [32] and by Lukas et al [33].…”

Section: Thermo-calcmentioning

confidence: 99%

Experimental and thermodynamic investigations on the chlorine-induced corrosion of HVOF thermal sprayed NiAl coatings and 304 stainless steels at 700 °C

2018

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A B S T R A C TAlumina-forming β-NiAl coatings were deposited by high velocity oxy-fuel (HVOF) thermal spraying onto 304 stainless steels for protection against chlorine induced corrosion in a biomass-fired boiler. The corrosion test was conducted in a synthetic gas containing 500 ppm HCl with 10 wt% KCl ash deposit at 700°C for 250 h. Severe corrosion was observed with the fast growing alumina at the coating/substrate interface initiating from sample edges. Possible corrosion mechanism was proposed: as supplied by HCl/KCl, the formation of volatile chlorine/chloride acted as a catalyst and promoted the growth of alumina at relatively lower application temperatures (< 900°C).

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Section: Thermo-calcmentioning

confidence: 99%

Experimental and thermodynamic investigations on the chlorine-induced corrosion of HVOF thermal sprayed NiAl coatings and 304 stainless steels at 700 °C

2018

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“…As software packages are available, e.g., Thermo-Calc, MTDA-TA, Pandat and FactStage, modeling methods, based on semi-empirical approaches can provide significant economic benefits. Time and cost consuming experiments can be reduced and fast and reliable material processing simulations can be achieved [3,4].…”

Section: Prediction Of Phase Diagramsmentioning

confidence: 99%

“…Furthermore, interpolations and extrapolations can be applied in a thermodynamically correct manner [5]. Nonetheless, the existence of reliable and consistent thermodynamic pure-component data are crucial for the existent modeling methods and can be found in databases like the Gmelin database, owned by the German Chemical Society [3].…”

Section: Prediction Of Phase Diagramsmentioning

confidence: 99%

“…Phase diagrams are based on the knowledge of thermodynamic properties of the material, gained in the past by experimental approaches and collected in the form of thermodynamic databases. However, the complexity of real materials complicates experimental studies for the establishment of complex phase diagrams that are, in general, time consuming and expensive [3,4].…”

Section: Prediction Of Phase Diagramsmentioning

confidence: 99%

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Problems, potentials and future of industrial crystallization

Ulrich

Frohberg

2013

Front. Chem. Sci. Eng.

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This review discusses important research developments and arising challenges in the field of industrial crystallization with an emphasis on recent problems. The most relevant areas of research have been identified. These are the prediction of phase diagrams; the prediction of effects of impurities and additives; the design of fluid dynamics; the process control with process analytical technologies (PAT) tools; the polymorph and solvate screening; the stabilization of non-stable phases; and the product design. The potential of industrial crystallization in various areas is outlined and discussed with particular reference to the product quality, process design, and control. On this basis, possible future directions for research and development have been pointed out to highlight the importance of crystallization as an outstanding technique for separation, purification as well as for product design.

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“…Fe 3 B phase. In order to predict ternary system one has to properly assess binary one first [5]. Therefore, this work is focused on the Fe-B system which is calculated using different approaches.…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic Assessment of the Fe-B System in the Ssol5 and User Databases

Szymański¹,

Homolová²,

Leonowicz³

2017

IJERA

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Thermodynamic assessment of Fe-B system, including phase diagram, Gibbs energy, enthalpy, heat capacity and activity, was performed in the ThermoCalc software ver. 4.1 (Sweden). Two databases were used: the commercial SSOL5 database for solid solutions (substitutional approach) and the USER made database based on work of T. Van Ro mpaey et al. (intersticial approach). Results obtained were c ompared with experimental data gathered from work of M. Van Ende et al. In low boron regime the curve of the Fe -B phase diagram is represented more reliable in the USER database. However, temperatures of the phase transformations are calculated with more accuracy in the SSOL5 database. For boron content higher than 0.3 mole fraction phase transformation temperatures are better assessed in the USER database, except for melting point of the Fe 2 B phase. Gibbs energy, enthalpy and heat capacity of the FeB and t he Fe 2 B are difficult to evaluate because experimental data are spread and inaccurate. Activities of iron and boron in liquid Fe -B alloy, calculated at selected temperatures, are almost identical for both databases. paramount importance.

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Modelling of phase diagrams and thermodynamic properties using Calphad method – Development of thermodynamic databases

Cited by 110 publications

References 21 publications

Experimental and thermodynamic investigations on the chlorine-induced corrosion of HVOF thermal sprayed NiAl coatings and 304 stainless steels at 700 °C

Experimental and thermodynamic investigations on the chlorine-induced corrosion of HVOF thermal sprayed NiAl coatings and 304 stainless steels at 700 °C

Problems, potentials and future of industrial crystallization

Thermodynamic Assessment of the Fe-B System in the Ssol5 and User Databases

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Modelling of phase diagrams and thermodynamic properties using Calphad method – Development of thermodynamic databases

Cited by 110 publications

References 21 publications

Experimental and thermodynamic investigations on the chlorine-induced corrosion of HVOF thermal sprayed NiAl coatings and 304 stainless steels at 700 °C

Experimental and thermodynamic investigations on the chlorine-induced corrosion of HVOF thermal sprayed NiAl coatings and 304 stainless steels at 700 °C

Problems, potentials and future of industrial crystallization

Thermodynamic Assessment of the Fe-B System in the Ssol5 and User Databases

Contact Info

Product

Resources

About

Experimental and thermodynamic investigations on the chlorine-induced corrosion of HVOF thermal sprayed NiAl coatings and 304 stainless steels at 700 °C

Experimental and thermodynamic investigations on the chlorine-induced corrosion of HVOF thermal sprayed NiAl coatings and 304 stainless steels at 700 °C