Spontaneous curling of freestanding Janus monolayer transition-metal dichalcogenides.

In this paper, using molecular dynamics simulations we report spontaneous curling behaviors of freestanding Janus monolayer S-Mo-Se (MoSeS) structures. Density functional theory calculations are performed to obtain the phonon dispersion and phonon spectra of the Janus monolayer MoSeS for analyzing its structural stability. The results show that the Janus monolayer MoSeS is structurally stable.

Effect of Crystal Orientation on Femtosecond Laser-Induced Thermomechanical Responses and Spallation Behaviors of Copper Films.

Ultrafast thermomechanical responses and spallation behaviours of monocrystal copper films irradiated by femtosecond laser pulse are investigated using molecular dynamics simulation (MDS). Films with 〈100〉, 〈110〉 and 〈111〉 crystal orientations along the thickness direction were studied. The results show that the crystal orientation has a significant effect on femtosecond laser-induced thermomechanical responses and spallation behaviors of monocrystal copper films.

Effects of atomic vacancies and temperature on the tensile properties of single-walled MoS nanotubes.

Using molecular dynamics simulations, we study the effects of Mo and S atomic vacancies and different temperatures on the tensile properties of single-walled MoS nanotubes through a series of tensile tests. Both armchair and zigzag MoS nanotubes under uniaxial tensions show phase transitions. Two types of Mo-S bonds play different roles in this phase transition of MoS nanotubes.

Fracture behaviors of pre-cracked monolayer molybdenum disulfide: A molecular dynamics study.

The fracture strength and crack propagation of monolayer molybdenum disulfide (MoS) sheets with various pre-existing cracks are investigated using molecular dynamics simulation (MDS). The uniaxial tensions of pre-cracked monolayer MoS sheets with different crack tips, different locations of crack, different crack lengths and angled cracks are simulated and studied. The results show that the configuration of crack tip can influence significantly the fracture behaviors of monolayer MoS sheets while the location of crack does not influence the fracture strength.