• 文献标题:   In-Plane Mechanically Gradated 2D Materials: Exploring Graphene/SiC/Silicene Transition via Full Atomistic Simulation
  • 文献类型:   Article
  • 作  者:   ZHANG HM, CRANFORD SW
  • 作者关键词:   2d silicon carbide, graphene, inplane gradation, molecular dynamic, silicene, stiffnes, strength
  • 出版物名称:   ADVANCED THEORY SIMULATIONS
  • ISSN:  
  • 通讯作者地址:   Northeastern Univ
  • 被引频次:   7
  • DOI:   10.1002/adts.201800126
  • 出版年:   2019

▎ 摘  要

The emergence of 2D materials has resulted in many platforms with promising applications. One possibility is to combine two (or more) systems in a multilayered structure. However, can such materials transition in-plane? Here, the potential of graded transition from graphene to silicene, via 2D silicon carbide is explored. The work focuses on mechanical performance of a two-phase gradated system under uniaxial stress. The percentage of the carbon/silicon in-plane, to explore the resulting effects on strength and stiffness using full atomistic molecular dynamics (MD) is varied. Carbon atom placement of 0% to 100% in nine increments with random substitution, is tested using both single-bond and mixed-bond homogeneous and two-phase gradated models. Stiffness and strength can be predicted by a simple model accounting for proportional bond distributions. It is demonstrated that the inclusion of nominal amounts of Si-C bonding results in drastic changes in mechanical response when compared to graphene, tolerant to change across a wide range of distributions, suggesting a "weakest link" effect. For the two-phase gradated systems, stress contour plots correlate with changes in silicon-to-carbon ratios. The work demonstrates the feasibility of a new class of 2D in-plane gradated materials with tunable stiffness, predictable strength, and controlled failure.