Scale-free phase-field and analytical studies of α–ω phase transformation in single crystal Zr under nonhydrostatic stresses

Zirconium (Zr) is an important engineering material with numerous practical applications. It undergoes martensitic $\alpha$ to $\omega$ phase transformation (PT) at pressures that vary from 0.67 GPa to 17 GPa under different loading conditions. Despite numerous experimental and theoretical studies, the effect of the nonhydrostatic stresses is not well understood. To separate the effect of nonhydrostatic stresses from the plastic deformation, a scale-free phase field approach (PFA) for multivariant $\alpha$ to $\omega$ PT in a single crystal Zr under general nonhydrostatic loadings is presented. Explicit conditions for the direct and reverse PTs between austenite and martensitic variants and between martensitic variants under general stress tensor are derived and analyzed. In particular, the strong effect of the deviatoric stresses on the PT pressures is elucidated. It is shown that their effect cannot explain much larger reduction in the transformation pressure observed during plastic flow, i.e., specific mechanisms of strain-induced phase transformations should be involved. Under assumption of the homogeneous fields in the sample, complete analytical solutions that include stress–strain curves during the PT, PT start and finish stresses (i.e., stress hysteresis), and volume fraction of the variants, are determined for different loadings. Finite element method (FEM) solutions are found for the phase field simulations of the microstructure evolution for the same loadings, as well as for two grains of the polycrystalline sample. Macroscopic averaged characteristics of the PFA solutions are well described by an analytical solutions, which also simplifies their interpretations. In addition, some controversies of the previous approaches are analyzed.