Solution-based thermodynamic descriptions of the Ni–Ta and Ni–Mo–Ta systems are developed with supporting first-principles calculations and reported experimental data for parameter evaluation. For the Ni–Ta system, the liquid, bcc and fcc phases are described with a random solution model, D022–Ni3Ta is treated as a stoichiometric compound, and the remaining compounds are modeled as solid solutions on multiple sublattices. The resulting model for the Ni–Ta system is integrated with reported treatments of the Ni–Mo and Mo–Ta systems, and a thermodynamic model for the ternary Ni–Mo–Ta system is developed. The zero-Kelvin enthalpies of formation for the intermetallic compounds in the Ni–Mo–Ta system and the enthalpies of mixing for the bcc and fcc special quasirandom structures (SQS) in the binary Ni–Ta system are computed using the Vienna Ab-initio Simulation Package (VASP). Phase equilibria modeling results for the ternary Ni–Mo–Ta system are summarily presented in the form of isothermal sections and liquidus projections, with appropriate comparisons with available experimental data.
In this paper, the effects of main elements like Al, Nb and trace elements like Fe, Mo, W, Co, B and Si on the fluidity of Ti–22Al–25Nb alloy were investigated. The alloy composition which is beneficial to improve the fluidity was selected by calculating the thermal property parameters affecting the fluidity of the alloy through thermodynamic software, numerical simulation test of the fluidity of the alloy and verification test of the fluidity of the preferred alloy. Finally, the improvement mechanism of the alloy fluidity was discussed. Results showed that the appropriate reduction of Nb element was better than Al element for the improvement of fluidity. The addition of trace Fe, B and Si elements was beneficial to the improvement of fluidity, the improvement effect of B element was the best, while the addition of trace Mo, W, and Co was not conducive to the improvement of fluidity. The cessation mechanism of Ti2AlNb alloy is the cessation mechanism of the alloy with a wide crystallization temperature range. The composition which was the most beneficial to improve the fluidity was Ti–22Al–24Nb-0.1B. The main reasons for the improvement of the fluidity were that on the one hand, reducing 1 at% Nb and adding 0.1 at% B not only increased the superheat and crystallization latent heat but also reduced the melt viscosity and thermal conductivity, thus improving the fluidity. And on the other hand, the TiB phase refined the grains, and the fine grains prevented the dendrites from growing into a well-developed dendritic network, inhibited the adverse effect of the increase in the width of the solidification zone on the fluidity, and further improved the fluidity.
The present work reports on a thermodynamic modeling of the Mo–Pt system using a combined first-principles/CALPHAD approach. First-Principles (FP) calculations are performed to obtain the enthalpies of formation for the four ordered phases of the system (A15, B19, D019 and MoPt2) at 0 K. The liquid, bcc, fcc and hcp phases have been modeled as substitutional solutions where the excess term is in the form of the Redlich–Kister polynomial. The four ordered phases are modeled using the NACEF approach taking into account the three order-disorder transitions (B19/A3, D019/A3 and MoPt2/A1). FP calculations, experimental phase equilibria and site occupancies data are used to evaluate the model parameters. The thermodynamic description of the Mo–Pt system obtained in this work agree well with all the available data with a limited number of parameters used.
