Yttrium tantalate ceramics with ferroelasticity are potential candidates for thermal barrier coating (TBC) ceramics. During the phase transition process, there are three main phases with monoclinic (I2/a), monoclinic-prime (P2/a), and tetragonal structures (I 41 /a), and a comprehensive understanding of their thermophysical properties is required. In this study, the thermal and mechanical properties of polymorphous yttrium tantalate (YTaO 4 ) ceramics are systematically investigated under finite temperature by performing first-principles calculations combined with quasi-harmonic approximation. The first-principle study results show that the volume change from M' to T phase is 12.85 Å 3 to 12.95 Å 3 per atom, whereas the T to M is 12.95 Å 3 to 12.84 Å 3 per atom, and the change is less than 1%, showing that this process produces almost no volume change.However, the thermal expansion coefficients (TECs) and Young's modulus vary greatly, the TECs value of M YTaO 4 is about 11.13 × 10 −6 K −1 , which is smaller than T YTaO 4 as the value 12.01 × 10 −6 K −1 , and the Young's modulus values of M, M', and T phases are 140. 34, 156.68, and 123.29 GPa, respectively. Lastly, the calculated O-Ta bond is stronger than the O-O and O-Y bonds according to the mean bond population and average bond length, resulting in a higher modulus. This work will not only expand the internal mechanism of the thermophysical properties of YTaO 4 , but also provides support for the design and application of TBC systems.