Mechanical Properties And Failure Mechanisms Of Monolayer MoS₂ Structures Embedded In Isolated Dislocations And Three-Dimensional Schwarzites

Compared with the 517 dislocation structure in the graphene structure,the monolayer MoS2 structure has a more abundant dislocation structure,and these dislocation structures have an influence on the physicochemical properties of the monolayer MoS2.However,how the inevitable dislocation structure affects the mechanical behavior of the single-layer MoS2 structure has not been studied so far.In this paper,we use molecular dynamics simulation techniques to study the mechanical behavior of a monolayer MoS2 structure embedded in an isolated dislocation structure under tensile loading.In the monolayer MoS2 structure,all isolated dislocations cause stress concentration of monolayer MoS2,and dislocations with large Burgers vector width show wrinkles locally.The results show that the mechanical properties of the monolayer MoS2 structure are greatly affected by the topological structure and polarity of the dislocation.The maximum residual stress caused by dislocations is inversely related to the strength of the monolayer MoS2 structure.Mechanical damage is caused by the breakage of the bonds on the polygon,and in addition to the 418 dislocations in the direction of the armchair exhibiting a single brittle fracture,the other structures exhibit brittle/flexible double-fracture behavior,with Mo-S-Mo facing the direction is brittle fracture and flexible fracture towards the S-Mo-S direction.Our findings will guide the design of a monolayer MoS2 structure for a specific application.For the study of carbon Schwarzites,also through molecular dynamics simulation,we found that under the uniaxial tension,different mercury antimony ore structures exhibit different mechanical behavior.In the case of small strain,the Iwpg also exhibits a negative Poisson's ratio,but as the strain increases,the Iwpg exhibits the same Poisson's ratio as other structures.We also found that the temperature has a great influence on the mechanical properties of the carbon Schwarzites,and the ultimate strain will decrease with increasing temperature,but for the tensile Young's modulus,the tensile Young's modulus of the G688 and P688 will also increase with increasing temperature,which is the opposite of the rest of carbon Schwazites.Mechanical damage occurs the bond shared by 6 8 carbon ring in the 6 8 6,or the bond with a small angle to the tensile direction,but the three structures P7par,G688 and P8bal exhibit brittle fracture,and the other four structures is a flexible fracture.Our research will provide a correlation analysis of the mechanical properties of carbon Schwarzites possessing a wide range of applications.Not only that,but also provide research guidance for the corresponding mercury bismuth structures of other two-dimensional flexible materials.