Strain-Assisted Phase Transformation in Two-Dimensional Transition-Metal Dichalcogenides

Two-dimensional polymorphic transition-metal dichalcogenides have drawn attention for their diverse applications. This work explores the complex interplay between strain-induced phase transformation and crack growth behavior in annealed nanocrystalline MoS₂. Employing molecular dynamics (MD) simulations, this research focuses on the effect of grain size, misorientation, and annealing on phase evolution and their effects on the mechanical behavior of MoS₂. First, examining phase transformation in monocrystalline MoS₂ under various stress states reveals distinct behaviors depending on the initial phase (1T or 2H) and crystallographic orientation with respect to loading directions. Notably, transformation from a layered hexagonal to a body-centered tetragonal structure is more noticeable when strain in a zigzag direction is applied to the 1T sample. As such, single crystalline MoS₂ with a 1T phase exhibits a 16% lower fracture stress in the armchair direction compared to that with a 2H phase. On the other hand, the 1T phase shows a 5% higher phonon lifetime compared to the 2H phase with similar phonon group velocities. Next, the influence of thermal energy and mechanical stress on the phase transformation of nanocrystalline MoS₂ is investigated through annealing and quenching cycles, uncovering 60 and 44% irreversibility of phase transformation for an average grain size of 3 and 11 nm, respectively. Besides, the evolution of nanocrystalline samples with different initial phases and grain sizes is studied under uniaxial and biaxial stress. This study shows an inverse pseudo-Hall-Petch effect with exponents of 0.11 and 0.09 for 2H and 1T, respectively. The study reveals that phase transformation can occur concurrently with crack initiation and propagation with the 1T phase exhibiting a 19% lower grain size sensitivity of fracture stress compared to the 2H phase.