The response of single crystals to increasing shock strength involves complex phase transition processes from solid-solid to solid-liquid phases. However, it is not yet fully understood how these phase transitions occur along different crystallographic orientations, and what the dominant micro-mechanisms are at different shock stages. To fill this knowledge gap, non-equilibrium molecular dynamics simulations are performed to explore the dynamic phase-transition characteristics of face-centered cubic Ni single crystal over a large shock strength range of 0–350 GPa. The orientation-dependent phase transition in single-crystal Ni is examined through three typical shock directions: [001], [011], and [111], and a phase-transition locus map is established. The results show that the shock compression of single-crystal Ni undergoes four response stages: (I) elasticity, (II) plasticity, (III) partial melting, and (IV) complete melting. The shock orientation plays a crucial role in the shock wave structure, Hugoniot, microstructure evolution, and shock melting behavior. The [001] shock direction maintains a single-wave structure and exhibits a shear stress superelasticity. However, the [011]/[111] orientations undergo a single-double-single wave transformation, and an interesting U-shape transition wave is identified along the [111] orientation due to its unique progressive plasticity. Superheating and cold melting phenomena are observed along the [001] and [011]/[111] orientations, respectively. The differences in the critical melting temperature and threshold shock pressure along different orientations are up to ∼3000 K and ∼80 GP. Atomic-structure analysis reveals that due to the Bain path, FCC→BCC (BCT) is the dominant solid-solid phase transition along the [001] orientation, and the dislocation slips are limited in a narrow shock window. Melting nuclei emerge, grow, and coalesce homogeneously on the BCC (BCT) substrate, leading to the superheating phenomenon. In contrast, a dynamic process involving shock melting and recrystallization is observed along the [011]/[111] orientations, which finally results in the coexisting of the solid and liquid phases. Heterogeneous melting, marked by mixed phases, is the most distinctive feature in the [011]/[111] orientations, which is responsible for the cold melting phenomenon. Our study shed light on the shock-induced phase transitions of FCC single crystal, which may offer insight into understanding the complex polycrystalline.
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