Institute of Fundamental Technological Research

Various technological challenges are essentially material problems in our times. New functional and functional graded nanomaterials are constructed of components with predefined properties. The design of nanostructures with predefined mechanical properties was considered in this paper. This study applies the evolutionary algorithm (EA) to the optimization problem in the design of nanomaterials. The optimal design combined EA with molecular dynamics to identify the size of the void for the prescribed elastic properties in monolayer 2D MoS2 nanostructures. The numerical results show that the proposed EA and the use of optimization method allowed accurately obtaining nanostructures with predefined mechanical material properties by introducing elliptical voids in the 2D MoS2 nanosheet

optimization, MoS2 , nanostructure, mechanical properties

The variation of elastic constants stiffness coefficients with respect to different percentage ratios of defects in monolayer molybdenum disulfide (MLMoS2) is reported for a particular set of atomistic nanostructural characteristics. The common method suggested is to use conventional defects such as single vacancy or di vacancy, and the recent studies use stone-walled multiple defects for highlighting the differences in the mechanical and electronic properties of 2D materials. Modeling the size influence of monolayer MoS2 by generating defects which are randomly distributed for a different percentage from 0% to 25% is considered in the paper. In this work, the geometry of the monolayer MoS2 defects modeled as randomized over the domain are taken into account. For simulation, the molecular static method is adopted and study the effect of elastic stiffness parameters of the 2D MoS2 material. Our findings reveals that the expansion of defects concentration leads to a decrease in the elastic properties, the sheer decrease in the elastic properties is found at 25%. We also study the diffusion of Molybdenum (Mo) in Sulphur (S) layers of atoms within MoS2 with Mo antisite defects. The elastic constants dwindle in the case of antisite defects too, but when compared to pure defects, the reduction was to a smaller extent in monolayer MoS2. Nevertheless, the Mo diffusion in sulfur gets to be more and more isotropic with the increase in the defect concentrations and elastic stiffness decreases with antisite defects concentration up to 25%. The distribution of antisite defects plays a vital role in modulating Mo diffusion in sulfur. These results will be helpful and give insights in the design of 2D materials.

mono-layer MoS2, mechanical properties, molecular statics/dynamics, defects, random distributed defects

optimization, material properties, MoS2, molecular statics