The validation and verification of high-throughput equivalent ternary CALPHAD algorithm for thermodynamic properties of multicomponent Ti alloys
摘要
In this work, equivalent-based phase diagram (EPD) of ternary Ti-[Al]eq-[Mo]eq based on Mo equivalents ([Mo]eq) and Al equivalents ([Al]eq) is proposed to efficiently and precisely predict thermodynamic properties of multicomponent Ti alloys using the calculation of phase diagrams (CALPHAD) method. Here, [Mo]eq-type solutes include Mo, Nb, W, Ta, V, Mn, Cr, Ni, Fe, and Co, whereas [Al]eq-type elements include Al, Sn, Zr, O, N, and C. [Mo]eq and [Al]eq allow convenient investigation of their effects on phase transformation, phase constituents, and phase stability in Ti alloys. Moreover, two tailored methods are developed to calculate [Mo]eq for β and α & α + β titanium alloys. The phase equilibrium relationships across temperature and equivalents for the TA, TB, and TC series Ti alloys are characterized via isothermal sections, vertical sections, and phase fractions. These predicted thermodynamic properties (α, β, α2 phases) are validated and compared with those from the conventional CALPHAD method, including phase fractions and β transformation temperature (BTT). A higher [Mo]eq enhances the stability of the β phase, while a higher [Al]eq increases the tendency of brittle α2 phase precipitation. Reduction of the multicomponent Ti alloy composition space onto a two-dimensional [Mo]eq & [Al]eq parameter domain strengthens the application of the conventional CALPHAD method in Ti alloys, thus better resolving the complexity of Ti alloy composition design and improving understanding of phase engineering.
Graphical Abstract