https://publikationen.bibliothek.kit.edu/1000126647/93675836

A review on current anode materials for rechargeable Mg batteries

The major tools used in applying computational thermodynamics to various problems in materials science are briefly presented and several practical examples are given as illustrations. Solutions to industrial problems, pertaining to the processing of and microstructure development in several different materials, are shown with answers given in graphical form. Solutions to kinetic problems linked with diffusion are also treated. The last section is devoted to the problem of interfacing between thermodynamic computations and applications oriented software.

Applications of Computational Thermodynamics

Based on the experimental phase equilibria and thermodynamic data available in the literature and enthalpies of formation computed from first-principles calculations, the thermodynamic reassessment of the Mo–Hf and Mo–Zr systems was carried out by means of the CALPHAD (CALculation of PHAse Diagram) method. The enthalpies of formation for stable and metastable Laves (C15, C36, C14) phases and enthalpy of mixing for the β(bcc) solid solution phase in dilute solution were predicted via first-principles calculations to supply the necessary thermodynamic data for the modeling in order to obtain the thermodynamic parameters with physical sound meaning. The relative stability of Laves C14, C15 and C36 in the systems was discussed. The solution phases, i.e. liquid, β(bcc) and α(hcp) were described by the substitutional solution model, and all the Laves phases in the systems were described using two sublattice model. A set of self-consistent thermodynamic parameters were obtained for these binary systems, which agrees well with the experimental data in the literature. Based on these results, the trend of the site occupancy fraction of Laves phase changing with temperature was predicted. The isothermal section and the liquidus projection of Mo-Hf-Zr system were also predicted by combing with the Zr–Hf system reported in the literature.

Thermodynamic assessment of the Ga-X (X=B, Ca, Sr, Ba) systems supported by first-principles calculations

Revision of the Ge–Ti phase diagram and structural stability of the new phase Ge4Ti5

Phase transformations in a NiTiGe system induced by high energy milling

Thermodynamic modeling of the Ge–Ti system supported by key experiment

The Mg–Ge system is reassessed by means of the CALPHAD approach, supplemented with first-principles calculation. All of the experimental phase diagram and thermodynamic data available in the literature are critically reviewed and assessed by using thermodynamic models for the Gibbs energies of individual phases. Two models, the substitutional solution model and associate solution model, are employed to describe the Gibbs energy of the liquid phase. The enthalpy of formation for Mg2Ge is calculated by first-principles calculation with a desire to clarify the discrepancies in the literature data reported for the enthalpies of formation. Two sets of self-consistent thermodynamic parameters for the Mg–Ge system are finally obtained, with a substitutional solution model or associate solution model for the liquid phase. Some improvements have been made, compared with the previous assessments.

Reassessment of the Mg-Ge binary system using CALPHAD supported by first-principles calculation

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Thermodynamic modeling of the Ge–Ti system supported by key experiment

Reassessment of the Mg-Ge binary system using CALPHAD supported by first-principles calculation