The implementation of an algorithm to calculate thermodynamic equilibria for multi-component systems with non-ideal phases in a free software

Sundman, Bo; Lu, Xiao Gang; Ohtani, Hiroshi

doi:10.1016/j.commatsci.2015.01.029

Cited by 58 publications

(39 citation statements)

References 25 publications

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“…The implementation of this algorithm in OC is presented in [22]. It uses the chemical potentials and the amount of the stable phases as variables to find the equilibrium by iteratively varying the constituent fractions in all phases.…”

Section: Computational Thermodynamicsmentioning

confidence: 99%

“…If the Gibbs energy of an unstable phase, at its current composition, becomes lower than the Gibbs energy calculated for this composition using the current values of the chemical potentials, this phase is added to the stable phase set. Such changes in the set of stable phases must be treated with great care as described in[22]. …”

Section: Computational Thermodynamicsmentioning

confidence: 99%

“…Hillert[19] proposed that the equilibrium calculation should be made in two steps which allows for both a change in the set of stable phases as well as the constitutions of the phases to obtain the minimum. Sundman et al[22] give a detailed description of the implementation of Hillert’s algorithm in OC and also show how to calculate additional properties such as heat capacities and slopes of liquidus surfaces from the results of an equilibrium calculation. OC has an additional grid minimizer to ensure that the calculated equilibrium is global and not local and to also to detect miscibility gaps in phases.…”

Section: Computational Thermodynamicsmentioning

confidence: 99%

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The OpenCalphad thermodynamic software interface

Sundman

Kattner

Sigli

et al. 2016

Computational Materials Science

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Thermodynamic data are needed for all kinds of simulations of materials processes. Thermodynamics determines the set of stable phases and also provides chemical potentials, compositions and driving forces for nucleation of new phases and phase transformations. Software to simulate materials properties needs accurate and consistent thermodynamic data to predict metastable states that occur during phase transformations. Due to long calculation times thermodynamic data are frequently pre-calculated into “lookup tables” to speed up calculations. This creates additional uncertainties as data must be interpolated or extrapolated and conditions may differ from those assumed for creating the lookup table. Speed and accuracy requires that thermodynamic software is fully parallelized and the Open-Calphad (OC) software is the first thermodynamic software supporting this feature. This paper gives a brief introduction to computational thermodynamics and introduces the basic features of the OC software and presents four different application examples to demonstrate its versatility.

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Section: Computational Thermodynamicsmentioning

confidence: 99%

Section: Computational Thermodynamicsmentioning

confidence: 99%

Section: Computational Thermodynamicsmentioning

confidence: 99%

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The OpenCalphad thermodynamic software interface

Sundman

Kattner

Sigli

et al. 2016

Computational Materials Science

Self Cite

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“…Different approaches have been introduced [49-51] to address this problem. The basic method is to create a grid and calculate the Gibbs energy of all phases at each of the grid points.…”

Section: Models and Gibbs Energy Minimizationmentioning

confidence: 99%

The Calphad Method and Its Role in Material and Process Development

Kattner¹

2016

TMM

115

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Successful design of materials and manufacturing processes requires the availability of reliable materials data. Commercial alloys usually contain a large number of elements, and the needed data for the design of new materials and processes are rarely available. The CALPHAD (CALculation of PHAse Diagrams) method enables the development of thermodynamic and property databases, that in conjunction with extrapolation methods of the descriptions of binary and ternary systems to higher-order systems, allow the calculation of data for higher-order systems. The results obtained from CALPHAD calculations have been shown to be invaluable in the design of new materials. This review presents an overview of the CALPHAD method, software tools and databases and gives examples of its application.

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“…Na literatura diversas pesquisas usam esta metodologia para predizer a composição de sistemas com muitas espécies e diversas fases em equilíbrio químico [9][10][11][12][13][14]. A energia de Gibbs total de um sistema fechado, à temperatura e a pressão constantes, diminui durante um processo irreversível e a condição de equilíbrio é atingida quando a energia de Gibbs alcança seu valor mínimo [15].…”

Section: Metodologia Da Minimização Da Energia Livre De Gibbsunclassified

Proposta de emprego de conceitos de equilíbrio químico na descrição matemática da câmara de combustão de caldeira siderúrgica

Turetta¹,

Costa²

2015

Anais Do VI Encontro Científico De Física Aplicada

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The implementation of an algorithm to calculate thermodynamic equilibria for multi-component systems with non-ideal phases in a free software

Cited by 58 publications

References 25 publications

The OpenCalphad thermodynamic software interface

The OpenCalphad thermodynamic software interface

The Calphad Method and Its Role in Material and Process Development

Proposta de emprego de conceitos de equilíbrio químico na descrição matemática da câmara de combustão de caldeira siderúrgica

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