Assessment techniques, database design and software facilities for thermodynamics and diffusion

Schmid–Fetzer, Rainer; Andersson, Dag; Chevalier, Pierre-Yves; Eleno, Luiz T. F.; Fabrichnaya, Olga; Kattner, Ursula R.; Sundman, Bo; Wang, Chen; Watson, Andy; Zabdyr, L.; Zinkevich, M.

doi:10.1016/j.calphad.2006.02.007

Cited by 141 publications

(66 citation statements)

References 37 publications

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“…The extrapolated ternary phase diagram was optimized using the experimental results with the PARROT optimizer [6,36,37] included in the Thermo-Calc software [38]. The ternary solubility was taken into account for those phases that showed noticeable amount of solubility and where enough experimental evidence was available.…”

Section: Thermodynamic Optimizationmentioning

confidence: 99%

The thermodynamic assessment of the Au–In–Ga system

Ghasemi

Sundman

Fries

et al. 2014

Journal of Alloys and Compounds

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The Au-In-Ga ternary phase diagram is of importance for understanding the involved thermodynamic processes during the growth of Au-seeded III-V heterostructure nanowires containing In and Ga (e.g. Au-seeded InAs/GaAs nanowires). In this work the Au-In-Ga system has been thermodynamically modeled using the CALPHAD technique based on a recent experimental investigation of the phase equilibria in the system. As a result, a set of selfconsistent interaction parameters have been optimized that can reproduce most of the experimental results.

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Section: Thermodynamic Optimizationmentioning

confidence: 99%

The thermodynamic assessment of the Au–In–Ga system

Ghasemi

Sundman

Fries

et al. 2014

Journal of Alloys and Compounds

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“…Moreover, crucial data concerning phase formation in the alloy system may be calculated or predicted. Specifically for magnesium alloys this approach has been demonstrated as a powerful tool in focused alloy design and process optimization [9][10][11].…”

Section: Phase Diagrams and The Calphad Methodsmentioning

confidence: 99%

“…These issues also concern extension, maintenance and updating of the database [10]. It has been shown [11] that the key issue quality assurance involves addressing four quite distinct questions concerning the thermodynamic descriptions. It should be verified if these are correct, reasonable, accurate, and safe.…”

Section: Multicomponent Thermodynamic Mg Alloy Databasementioning

confidence: 99%

PHASE DIAGRAMS AND THEIR APPLICATIONS TO Mg ALLOYS

Schmid–Fetzer¹

2016

TMM

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This work summarizes the basics of phase diagrams and their relation to the Calphad method. It is emphasized that the benefits of quantitative prediction of phase formation of selected multicomponent alloys under equilibrium and special off-equilibrium processing conditions require the development of reliable and consistent thermodynamic descriptions forming a Calphad-type thermodynamic database. The implications of intermetallic phases in multicomponent Mg alloys are explained for ternary Mg-Ce-La/Nd alloys. An introduction to applications of this approach to phase formation in as-cast and heat treated Mg alloys is given and discussed in detail for the example of ternary Mg-Al-Zn alloys. The extension to truly multicomponent alloy systems and advanced kinetic calculations is briefly depicted.

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“…Examples of currently used identifiers for chemicals include the Chemical Abstracts Registry (CAS) number [112] and International Chemical Identifier (InChI) [113]. An example for defining phase names is given by Schmid-Fetzer et al [114]. One possibility for a flexible data format is the use of various extensible markup languages.…”

Section: Repositoriesmentioning

confidence: 99%

The development of phase-based property data using the CALPHAD method and infrastructure needs

Campbell

Kattner

Liu

2014

Integr Mater Manuf Innov

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Initially, the CALPHAD (Calculation of Phase Diagrams) method was established as a tool for treating thermodynamics and phase equilibria of multicomponent systems. Since then the method has been successfully applied to diffusion mobilities in multicomponent systems, creating the foundation for simulation of diffusion processes in these systems. Recently, the CALPHAD method has been expanded to other phase-based properties, including molar volumes and elastic constants, and has the potential to treat electrical and thermal conductivity and even two-phase properties, such as interfacial energies. Advances in the CALPHAD method or new information on specific systems frequently require that already assessed systems be re-assessed. Therefore, the next generation of CALPHAD necessitates data repositories so that when new models are developed or new experimental and computational information becomes available the relevant low-order (unary, binary, and ternary) systems can be re-assessed efficiently to develop the new multicomponent descriptions. The present work outlines data and infrastructure needs for efficient CALPHAD assessments and updates, highlighting the requirement for data repositories with flexible data formats that can be accessed by a variety of tools and that can evolve as data needs change. Within these repositories, the data must be stored with the appropriate metadata to enable the evaluation of the confidence of the stored data.Keywords: CALPHAD; Thermodynamics; Diffusion; Property data; Data and file repositories; Materials data infrastructure ReviewThe first efforts using computational methods to describe Gibbs energy functions to represent the phases and describe phase equilibria were made more than 60 years ago as reviewed in [1]. However, only after computers became available did these efforts become systematic. In 1970, Kaufman and Bernstein [2] presented a collection of analytical thermodynamic descriptions of the Gibbs energy of the phases of binary and ternary systems as functions of temperature and concentration. These descriptions could be used for the calculation of phase equilibria and thermochemical properties in a large number of systems. This collection established the CALPHAD method as a valuable tool for the treatment of multicomponent a phase equilibria and spawned the development of several software packages and databases with collections of thermodynamic descriptions of multicomponent systems [1]. However, it soon became

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Assessment techniques, database design and software facilities for thermodynamics and diffusion

Cited by 141 publications

References 37 publications

The thermodynamic assessment of the Au–In–Ga system

The thermodynamic assessment of the Au–In–Ga system

PHASE DIAGRAMS AND THEIR APPLICATIONS TO Mg ALLOYS

The development of phase-based property data using the CALPHAD method and infrastructure needs

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