The OpenCalphad thermodynamic software interface

Sundman, Bo; Kattner, Ursula R.; Sigli, Christophe; Stratmann, Matthias; Tellier, R. Le; Palumbo, Mauro; Fries, Suzana G.

doi:10.1016/j.commatsci.2016.08.045

Cited by 50 publications

(18 citation statements)

References 28 publications

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“…In contrast, in the Al-Cu system (shown in Fig. 3), it appears that disagreements have persisted for many years, although the two latest assessments reported in 2016 [20,22] do seem to show good mutual agreement. This analysis implicitly assumes that even if a recent study re-uses older assessments, its authors consider it as the current state-of-the-art, so that this data set inherits the ''time stamp'' of its most recent (re)use.…”

Section: Application Examplementioning

confidence: 87%

“…The proposed metrics have been implemented as the phasenorm command in the ATAT package [23][24][25] and this implementation relies on OpenCalphad [21,22] to compute phase equilibria. It has the following syntax:…”

Section: Definition and Motivationmentioning

confidence: 99%

“…Using the recently developed Thermodynamic DataBase DataBase (TDBDB), [26] one can easily identify popular alloy systems that have been repeatedly assessed, so that the Cauchy property can be tested. We have selected the many assessments of the Fe-Ti system [3,4,7,9,13,27] and of the Al-Cu system [6,14,20,22,28] that are available in the TDBDB and that can be parsed by OpenCalphad. We have used the Monte Carlo algorithm (Eq 2) with 2000 draws and a region bounded by 300 and 2000 K that covers the entire composition range.…”

Section: Application Examplementioning

confidence: 99%

See 2 more Smart Citations

Assessing Phase Diagram Accuracy

Walle

2019

J. Phase Equilib. Diffus.

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Assessing the predictive power of any computational model requires the definition of an appropriate metric or figure-of-merit (e.g. mean square error, maximum error, etc). However, quantifying errors in an alloy phase diagram with a single figure-of-merit is a considerably more complex problem. The ''distance'' between phase boundaries is not a uniquely defined concept and different phase diagrams may differ in the possible stable phases which they predict, making it unclear which ''distance'' to measure. Given the difficulty associated with such metrics, we instead propose to use differences in predicted phase fractions between different phase diagrams as the basis of a suitable metric. We prove that our criterion satisfies all the properties of the mathematical notion of a norm or of a metric, in addition to other properties directly relevant to phase stability problems. We illustrate the use of such criterion to the study of the convergence of assessments performed on the same alloy system by different authors over time.

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Section: Application Examplementioning

confidence: 87%

Section: Definition and Motivationmentioning

confidence: 99%

Section: Application Examplementioning

confidence: 99%

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Assessing Phase Diagram Accuracy

Walle

2019

J. Phase Equilib. Diffus.

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“…In-vessel corium and debris coolability -Paper xxx where T is the temperature (K) and w j j∈S are the mass fraction values for the species constituting the phase γ. In order to exploit this CALPHAD data, the CALPHAD numerical tool that has been used is Open-Calphad [21] through an interface in PROCOR (see [22]). The developed solidification model uses this tool for obtaining the local equilibrium conditions at the interface in terms of phase transition temperature T liquidus w j β ,p j∈S (appearance of the C1 FCC phase) and composition w j β ,s j∈S of the solid C1 FCC phase that is formed upon solidification.…”

Section: Calphad-based Eosmentioning

confidence: 99%

On the use of CALPHAD-based enthalpy-temperature relations in suboxidized corium plane front solidification modelling

Tiwari

Tellier

2018

Annals of Nuclear Energy

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The knowledge of in-vessel corium behaviour and associated risk of vessel failure are matters of prime interest within the framework of Severe Accident studies in a Light Water Reactor. Core meltdown during a severe accident results into formation of a corium pool at the bottom of the reactor vessel. This corium pool undergoes a density dependent liquid separation, thus exhibiting stratification into different phases. The distribution of phases depends on the time since the phase density depends on both temperature and composition of the phases. The evolution of stratification determines the impact of heat flux distribution at the lateral vessel wall, thereby determining the chances of success of the in-vessel retention strategy. Within integral codes, the modelling of corium behaviour involves the coupling between lumped parameter thermal models and thermochemical models. Integral thermal models consist of mass and energy conservation equations that require inputs related to thermochemical properties of the materials, which are closely related to the state variables. In particular, the closure of energy conservation equations requires enthalpy-temperature relations. In the framework of multicomponent systems, the dependence of such relations to chemical composition is of importance and should be treated adequately to obtain a more accurate description of the phases depicted by the model. An approach to do so is to keep a general formulation of energy conservation equations in terms of specific enthalpies instead of substituting simplified enthalpy-temperature relations on a case-by-case basis in order to obtain models with an explicit temperature formulation. The enthalpy-temperature relation is then considered as an "Equation-of-State" (EOS) that can be written as: H : T, (w j) j∈S → h along with its reciprocal relation T : h, (w j) j∈S → T where (w j) j∈S is the composition of the phase in terms of species mass fraction, h the mass enthalpy and T the temperature. The present study seeks to explore the use of CALPHAD-based enthalpy temperature relations in the modelling of suboxidized in-vessel corium plane front solidification. Along with theoretical considerations on the equations formulation, this paper discusses the numerical results based on a model developed in the PROpagation of CORium (PROCOR) platform interfaced with the Open-Calphad thermodynamic software.

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“…[6]- [10], however these have been developed for industrial purposes and cover so many topics that due to their robustness, lack of tutorials that facilitate the student learning. For this reason some software have been developed for educational purposes such as COMSOL Multiphysics, ANSYS Fluent, OpenCalphad, etc., having a great positive impact with their implementation in the teaching of thermodynamics [11]- [13], however these software have a high level of complexity, directing their use mainly on postgraduate students. Because of the lack of simple, practical and interactive software focused on the learning of undergraduate students, it was developed a novel interactive software named Vol Control, that focus on facilitating the understanding of mass and energy analysis of open systems, giving the student the possibility to understand and explain the phenomena that occur in a device of steady flow selected before the variation of one or more settings.…”

Section: Introductionmentioning

confidence: 99%

A Matlab program to develop the mass and energy analysis of control volumes

Acevedo¹,

Quiñones²,

Ochoa³

2017

ces

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This paper presents the methodology and results of a parametric study to determine the influence of changing input variables on the behavior of a compressor and a turbine using a GUI registered in Matlab® called VolControl, and validated by the undergraduate students in mechanical engineering of the Universidad del Atlantico, which allows to perform the energy analysis of different stationary flow devices in a practical, interactive and user friendly way. The fundamental thermodynamic equations used for the development of the algorithm and the maximum error percentages obtained during the validation are presented. With the help of the software it was possible to determine the working fluid which cause the compressor to have a more optimum performance, as well as the quality level at the output of the turbine generating a high power output.

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The OpenCalphad thermodynamic software interface

Cited by 50 publications

References 28 publications

Assessing Phase Diagram Accuracy

Assessing Phase Diagram Accuracy

On the use of CALPHAD-based enthalpy-temperature relations in suboxidized corium plane front solidification modelling

A Matlab program to develop the mass and energy analysis of control volumes

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