[P64] Stability of Laves Phase in the Mn–Ta System

Thermodynamic modeling of Cr–Nb and Zr–Cr with extension to the ternary Zr–Nb–Cr system

“…3. As seen from the figure, the present assessment provides a description of the bcc phase that is more consistent with the first-principles results than previous work [28,30]. The enthalpy of formation of the system at 298 K is presented in Fig.…”

“…C14, C15 and C36 Laves phases. For the sake of simplicity and consistency with the multi-component databases, a two-sublattice model for Schmetterer et al [30] Costa Neto et al [27] Pavlu et al [28] SQS-VASP Schmetterer et al [30] Pavlu et al [28] Hong and Fu [35] Yao et al [36] Kellou et al [37] Ormeci et al [ where y i ′ and y i ′′ denote the mole fraction of i in the first and second sublattice, L means the interaction parameter. There are nine stoichiometric end-member compounds in the model.…”

“…Costa Neto et al [27] performed a thermodynamic assessment based on the aforementioned experimental data. Pavlů et al [28] reassessed the Laves phases in the system using the first-principles results at 0 K. To better fit the phase diagram, they evaluated the entropy values of several end-member compounds. All data mentioned above were considered in the present assessment.…”

“…Zeng et al [46] Pavlu et al [47] SQS-VASP Zeng et al [46] Pavlu et al [47] SQS-VASP The values from the first-principles calculations were used to consummate the thermodynamic description for bcc and Laves phase. Previous assessments [27,28,30] evaluated the enthalpies of solution phases mainly based on phase diagram data. In order to improve the thermodynamic description, we calculated the energy and volume of the bcc solution phase at 0 K in the present work.…”

Development of Thermodynamic Database of Ti-V-Based Hydrogen Storage Alloys

“…Fig. 1 shows the calculated phase diagrams of Ti-V [9,10], Ti-Cr [10,11], Ti-Mn [12] and Ti-Zr [13] binary systems. Especially in Fig.…”