Novel Mechanical Behaviors of Folded 2D Materials: From Defects to Phase Transitions

In this poster presentation, we explore the fascinating world of folded two-dimensional (2D) materials, which represent an emerging frontier in materials science. Unlike planar 2D materials such as graphene and h-BN, folded 2D materials exhibit unique structural characteristics that lead to intriguing mechanical behaviors. Our research focuses on three key aspects:

• Defect mechanics and self-healing phenomena
• Structural phase transitions
• Novel geometric configurations leading to unusual mechanical properties

Using advanced computational methods including molecular dynamics (MD) simulations and density functional theory (DFT) calculations, we investigate several interesting cases:

• Self-healing mechanisms in phosphorene
• Phase transformation behavior in phosphorene systems
• Three-dimensional negative Poisson’s ratio in novel X3M2 crystals (X=S, Se; M=N, P, As)

This work contributes to the fundamental understanding of structure-property relationships in folded 2D materials and their potential applications in next-generation devices.