Molecular dynamics study of the fracture of single layer buckled silicon monosulfide and germanium selenide

MQ Le, ARCHIVES OF MECHANICS, 74, 3-12 (2022).

DOI: 10.24423/aom.3871

MOLECULAR DYNAMICS SIMULATIONS WERE CONDUCTED with the Stillinger-Weber potential at room temperature to study the mechanical properties and find the mode-I critical stress intensity factor of buckled two- dimensional (2D) hexagonal silicon mono-sulfide (SiS) and germanium selenide (GeSe) sheets. Uniaxial tensile tests were simulated for pristine and pre-cracked sheets. 2D Young's modulus of SiS and GeSe are estimated at 38.3 and 26.0 N/m, respectively. Their 2D fracture strength is about 3.1-3.5 N/m. By using the initial crack length with the corresponding fracture stress, their mode-I critical stress intensity factor is estimated in the range from 0.19 through 0.22 MPa root m. These values differ within 5% from those obtained by the surface energy and are very small compared to the reported fracture toughness of single-crystalline monolayer graphene.

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