Phase transformation in monolayer molybdenum disulphide (MoS2) under tension predicted by molecular dynamics simulations

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. (C) 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.