TAF-ID: An international thermodynamic database for nuclear fuels applications

The Thermodynamics of Advanced Fuels – International Database (TAF-ID) was developed using the Calphad method to provide a computational tool to perform thermodynamic calculations on nuclear fuel materials under normal and off-normal conditions. Different kinds of fuels are considered: oxide, metallic, carbide and nitride fuels. Many fission products are introduced as well as structural materials (e.g., zirconium, steel, concrete, SiC) and absorbers (e.g., B₄C), in order to investigate the thermochemistry of irradiated fuels and to predict their chemical interaction with the surrounding materials. The approach to develop the database and the models implemented in the database are described. Examples of models for key chemical systems are presented. Finally, a few examples of application calculations on severe accidents with UO₂ fuels, irradiated fuel chemistry of MOX and metallic fuels and metallic fuel/cladding interaction show how this tool can be used. To validate the database, the calculations are compared to the available experimental data. A good agreement is obtained which gives confidence in the maturity degree and quality of the TAF-ID database. The working version is only accessible to the participants of the TAF-ID project (Canada, France, Japan, the Netherlands, Republic of Korea, United Kingdom, USA). A public version is accessible by all the NEA countries. The current version contains models on the Am–Fe, Am–Np, Am-O-Pu, Am–U, Am–Zr, C–O–U-Pu, Cr–U, Np–U, Np–Zr, O–U–Zr, Re–U, Ru–U, Si–U, Ti–U, U-Pu-Zr, U–W systems. It is progressively extended with our published assessments. Information on how to join the project is available on the website: https://www.oecd-nea.org/science/taf-id/.     

Accelerated exploration of multi-principal element alloys for structural applications

A strategy for accelerated discovery and exploration of multi-principal element alloys was developed and used to identify new alloys within a design window of desired microstructures and properties. As an example, the strategy was applied to analyze thousands of 3- 4-, 5- and 6-component alloys at equiatomic compositions of the alloying elements. Currently available thermodynamic databases were used to assess equilibrium phase diagrams for these alloys. The validity and reliability of the calculated phase diagrams were estimated based on the extent of experimental binary and ternary data used to build the respective thermodynamic databases. Alloys with specific characteristics, such as single-phase solid solution alloys with the use temperature above 1000 °C, were identified using an automated analysis of the calculated phase diagrams. The density, elastic moduli and costs of these alloys were estimated using the rule of mixtures of pure elements and were used as additional criteria for alloy selection. This approach allowed rapid, albeit preliminary, screening of many thousands of alloys and identification of promising candidate compositions, some of which are reported in this paper, for more time intensive experimental validations and assessments.     

Material design and development: From classical thermodynamics to CALPHAD and ICME approaches

This paper presents an overview and examples of material design and development using (1) classical thermodynamics; (2) CALPHAD (calculation of phase diagrams) modeling; and (3) Integrated Computational Materials Engineering (ICME) approaches. Although the examples are given in lightweight aluminum and magnesium alloys for structural applications, the fundamental methodology and modeling principles are applicable to all materials and engineering applications. The examples in this paper have demonstrated the effectiveness and limitations of classical thermodynamics in solving specific problems (such as nucleation during solidification and solid-state precipitation in aluminum alloys). Computational thermodynamics and CALPHAD modeling, when combined with critical experimental validation, have been used to guide the selection and design of new magnesium alloys for elevated-temperature applications. The future of material design and development will be based on a holistic ICME approach. However, key challenges exist in many aspects of ICME framework, such as the lack of diffusion/mobility databases for many materials systems, limitation of current microstructural modeling capability and integration tools for simulation codes of different length scales.     

Comparative investigations into microstructural and mechanical properties of as-cast and laser powder bed fusion (LPBF) fabricated duplex steel (1.4517)

A methodology is presented that compares the microstructural and mechanical properties of as-cast and additive-made ferritic-austenitic duplex steel 1.4517. Microstructure of approximately equal amounts of ferrite and austenite measured in as-cast material could not be replicated in post heat-treated laser powder bed fusion samples after 30 min and 60 min of post heat treatment. This is attributed to nitrogen loss during powder atomization which left fewer austenite formers. Post-heat treated laser powder bed fusion samples of duplex structure had its austenite content repeatedly adjusted between 38 % and 40 %. As-built laser powder bed fusion tensile specimens which had a ferritic microstructure recorded high tensile and yield strength but had very poor elongation. Post heat-treated duplex laser powder bed fusion tensile specimen built in both horizontal and vertical orientations had good tensile and yield strength comparable to conventional casting processes; Tensile strength – 739 MPa (horizontal), 759 MPa (vertical); Yield strength (R_p0.2) – 489 MPa (horizontal), 525 MPa (vertical). The horizontally built duplex specimen had a very high elongation of 32 % than the vertical (11 %) or conventionally reported (22 %). This work establishes the 1.4517 duplex steel as a good candidate with good mechanical properties when processed by additive manufacturing.     

Thermodynamic modeling of selected ternary systems containing Y and CALPHAD simulation of CoNiCrAlY metallic coatings

Metallic coatings can improve the high temperature resistance of superalloys serving in the gas turbines. In general they are Al–Co–Cr–Ni alloys with small Y additions to improve oxide scale adherence.In order to complete the construction of a thermodynamic database for coatings, thermodynamic assessments of four ternary systems have been performed by means of the CALPHAD method, namely Al–Co–Y, Al–Ni–Y, Al–Cr–Y and Co–Ni–Y. All of the experimental phase diagrams and thermodynamic data available in the literature were critically reviewed. The liquid, fcc, bcc and hcp phases were modeled as substitutional solutions. The order-disorder model has been adopted to describe the A1/L1₂ and A2/B2 phase relations. A series of ternary compounds have been modeled during the present work according to the crystal structure or composition. As a result a satisfactory agreement was obtained between our calculations and the experimental data used in the assessment.Finally, interaction parameters calculated in this work have been merged in the thermodynamic database for the simulation of Al–Co–Cr–Ni–Y alloys. This has been validated by comparing our calculations with experimental data regarding selected Ni-based and Co-based alloy coatings.     

A model for 1D multiphase moving phase boundary simulations under local equilibrium conditions

Two previously suggested simulation models, for multiphase simulations (Larsson and Engström, 2006; Larsson and Höglund, 2009) and diffusion controlled growth (Larsson and Reed, 2008), respectively, are unified to form a generalized model for 1D simulations of diffusion controlled growth under local equilibrium conditions where multiple phases are allowed on either side of an interface.