In developing the third generation of Calphad databases, the next step after proper description of the unaries is to assess higher-order systems, i.e. binaries, ternaries etc. A new description of the Fe-Mn system is presented in this work, based on the Calphad approach. New models with a stronger physical basis are used to model the Gibbs energy of the phases. For this purpose, the revised magnetic model is used to fit the magnetic properties versus the most recent experimental and ab-initio data. An acceptable magnetic phase diagram is reproduced, and a reasonable fit for the phase diagram is achieved which will prevent possible artefacts in higher-order systems. The description is valid down to 0 K, which make it very useful as a starting point for modelling phase transformations occurring at low temperatures.

In developing the next generation of Calphad databases, new models are used in which each term contributing to the Gibbs energy has a physical meaning. To continue the development, finite temperature density-functional-theory (DFT) results are used in the present work to discuss and suggest the most applicable and physically based model for Calphad assessments of solid phases above the melting point (the breakpoint for modeling the solid phase in previous assessments). These results are applied to investigate the properties of a solid in the superheated temperature region and to replace the melting temperature as the breakpoint with a more physically based temperature, i.e., where the superheated solid collapses into the liquid. The advantages and limitations of such an approach are presented in terms of a new assessment for unary aluminum.

A thermodynamic assessment of the Ni-Te system has been performed using the Calphad method, based on experimental data available in the literature. The proposed description has been developed for use in the modeling of fission-product-induced internal corrosion of stainless steel cladding in Generation IV nuclear reactors. DFT calculations were performed to obtain 0 K properties of solid phases to assist the thermodynamic optimization. The ionic liquid two-sublattice model was used, and most solution phases were modeled using interstitial metal sub-lattices. With a strict number of parameters, the resulting description satisfactorily reproduces all thermodynamic properties and high-temperature phase transitions. The metastable miscibility gap in the Ni-rich liquid that is experimentally suggested is not present in the final description. The phase exhibits a metastable order-disorder transition between the CdI2 and NiAs types of interstitial nickel distribution. The CdI2 prototype is the stable space group at room temperature. Low-temperature ordering phase transitions have been disregarded in this description, since they are not of interest to the application of corrosion in nuclear reactors.

We present a systematic analysis, based on ab initio calculations, of concentrated solute arrangements and precipitate phases in Fe-based alloys. The input data for our analysis are the calculated formation and interaction energies of point defects in the iron matrix, as well as the energies of ordered compounds that represent end-members in the 4-sublattice compound energy model of a multicomponent solid solution of Mg, Al, Si, P, S, Mn, Ni, and Cu elements and also vacancies in bcc Fe. The list of compounds also includes crystal structures obtained by geometric relaxation of the end-member compounds that in the cubic structure show weak mechanical instabilities (negative elastic constants) and also the G-phase Mn-6(Ni,Fe)(16)(Si,P)(7) having a complex cubic structure. A database of calculated thermodynamic properties (crystal structure, molar volume, enthalpy of formation, and elastic constants) of the most stable late-blooming-phase candidates is thus obtained. The results of this ab initio based theoretical analysis compare well with the recent experimental observations and predictions of thermodynamic calculations employing Calphad methodology.

The article presents ab initio calculated properties (total energies, lattice parameters, and elastic properties) for the complete set of 1540 end-member compounds within a 4-sublattice model of Fe-based solid solutions. The compounds are symmetry-distinct cases of integral site occupancy for superstructure Y (space group #227, type LiMgPdSn) chosen to represent the ordered arrangements of solvent atoms (Fe), solute atoms (Fe, Mg, Al, Si, P, S, Mn, Ni, Cu), and vacancies (Va) on the sites of a body-centered cubic lattice. The model is employed in the research article “Ab-initio based search for late blooming phase compositions in iron alloys” (Hosseinzadeh et al., 2018) [1].

The latest development of a thermodynamic database is demonstrated with application examples related to the steelmaking process and steel property predictions. The database, TCOX, has comprehensive descriptions of the solution phases using ionic models. More specifically, applications involving sulphur and oxygen, separately as well as combined, are presented and compared with relevant multi-component experimental information found in the literature. The over-all agreement is good.

The latest development of a thermodynamic database is demonstrated with application examples related to the steelmaking process and steel property predictions. The database, TCOX, has comprehensive descriptions of the solution phases using ionic models. More specifically, applications involving sulphur and oxygen, separately as well as combined, are presented and compared with relevant multi-component experimental information found in the literature. The over-all agreement is good.

A tailor-made thermodynamic database of the Fe-Mn-Al-C system was developed using the CALPHAD approach. The database enables predicting phase equilibria and thereby assessing the resulting microstructures of Fe-Mn-Al-C alloys. Available information on the martensite start (M-s ) temperature was reviewed. By employing the M-s property model in the Thermo-Calc software together with the new thermodynamic database and experimental M-s temperatures, a set of model parameters for the Fe-Mn-Al-C system in the M-s model was optimised. Employing the newly evaluated parameters, the calculated M-s temperatures of the alloys in the Fe-Mn-Al-C system were compared with the available measured M-s temperatures. Predictions of M-s temperatures were performed for the alloys, Fe-10, 15 and 20 wt.% Mn-xAl-yC. The predictability of the M-s model can be further validated when new experimental M-s temperatures of the Fe-Mn-Al-C system are available.

A thermodynamic description of the Fe-Te system modeled via the Calphad method is proposed, based on data published in a preceding publication Part I: Experimental study, and that available in literature. End-member formation energies for the phases beta, beta', delta, delta' and epsilon, as well as lattice stabilities of FCC and BCC tellurium, have been evaluated via DFT and used in the numerical optimization. The final Gibbs energy models fit thermodynamic and phase diagram data well, and inconsistencies are discussed. The thermodynamic description is then used to evaluate Gibbs energy of formation for selected Fe-Te compounds of interest for the modeling of internal corrosion of stainless steel fuel pin cladding during operation of Liquid Metal-cooled Fast Reactors (LMFR).

The Al-Fe-Mn system is a core system for both aluminum alloys and lightweight steels. In the present work its phase relations were studied over the entire composition range between RT and well above the melting temperature using the CALPHAD method. For the first time the stable gamma 1 phase and the meta-stable 4 phase were successfully introduced into the description of the Al-Mn binary system. The wide solubility ranges of the third element in the binary intermetallic compounds, such as Al6Mn, Al13Fe4, gamma 1 and gamma 2, were reproduced satisfactorily. The ternary phases, i.e. phi, zeta and D3, were reasonably well described using compound energy models. Moreover, the phase equilibria between the bcc, fcc and beta-Mn phases in the Fe-Mn rich part were well predicted using the present description.