Phase transformation in monolayer molybdenum disulphide (MoS_2) under tension predicted by molecular dynamics simulations

摘要

The objective of this work is to use molecular dynamics simulation with a reactive empirical bond order potential to study the mechanical deformation and failure of monolayer molybdenum disulphide under uniaxial and multiaxial tension. Multiaxial tension is generated via a nanoindentation procedure analogous to recent experiments. Analysis shows that a phase transformation occurs prior to fracture during both uniaxial and multiaxial tension. The force required for monolayer fracture is consistent with experimental results.