A thermodynamic reassessment of the Si-Sr system

The Si-Sr binary system has been thermodynamically reassessed in the present work based on the critically reviewed experimental data available in the literature, especially newly published experimental phase diagram data in the Si-rich side. The liquid phase has been modeled with both the substitutional solution model and the associate model, and two sets of self-consistent thermodynamic parameters that describe the system are thus obtained. The shortcomings of the previous assessment are removed, and a better agreement with experimental data is achieved compared with the previous assessment.     

Use of chemical potential of a compound in potential phase diagrams

Potential phase diagrams, where the chemical potential of a compound is used as an axis, do not obey the usual rules for potential phase diagrams. Examples are presented in order to help the interpretation of such diagrams. The thermodynamic background of the special properties is examined.     

Modeling of thermodynamic properties of ABr-PrBr3 (A=Li-Cs ) systems

The thermodynamic properties of ABr-PrBr₃(A=Li-Cs) systems were assessed by the CALPHAD method. The liquid phase in the systems was described by the non-stoichiometric associate model. The entropies of mixing in the liquid were evaluated from experimental liquidus and enthalpy of mixing data. For the pseudobinary compounds A₃PrBr₆,APr₂Br₇, and A₂PrBr₅ (A=K,Rb) and Cs₃PrBr₆ and CsPr₂Br₇, the dependences of Gibbs energies of formation on temperature were calculated. The anomalies of sequences of thermodynamic properties in RbBr-PrBr₃ were observed and discussed. The nature of the liquid phase and precision of calculations of the Rb₂PrBr₅(s) compound were discussed.     

Calculation of phase equilibria for an alloy nanoparticle in contact with a solid nanowire

Phase equilibria in a system constituted of an alloy nanoparticle in contact with a solid nanowire have been modelled based on the minimization of a Gibbs free energy function. The Gibbs free energy consists of a bulk, surface and interface contribution. The bulk contribution is taken from CALPHAD thermodynamic databases and the surface properties from the literature. The effect of particle size and surface and interfacial properties on the liquidus line of the Au-Ge and In-Si systems has been studied. The results are compared to the bulk phase diagram and phase equilibria calculated for nano-systems with different geometries.     

First-principles calculation of L10 -disorder phase equilibria for Fe–Ni system

By combining Cluster Variation Method with FLAPW electronic structure total energy calculations and the Debye–Grüneisen theory within quasi-harmonic approximation, L1₀-disorder phase equilibria for Fe–Ni system are calculated. The transition temperature, 483 K, determined in the present calculation is lower than that obtained in the previous calculation without thermal vibration effects. The decrease of the transition temperature is ascribed to the enhanced phase stability of a disordered phase due to the thermal softening of a lattice.