A Modified Shear Lag Framework for Predicting the Effective Mechanical Properties of 2D Material Heterostructures
Project Details
- Student(s): Roy El Khoury, Kiryl Irani, Jean Paul Bou Assaf, Anita Massoud
- Advisor(s): Dr. Serge Maalouf
- Department: Industrial & Mechanical
- Academic Year(s): 2025-2026
Abstract
Two-dimensional (2D) materials consist of one or a few tightly-bonded layers of atoms. Examples include graphene, phosphorene (black phosphorus), and rhenium disulfide. Due to their desirable physical properties, e.g., high stiffness and high electrical conductivity, 2D materials are ideal candidates for applications such as flexible electronics and wearable sensors. In such applications, 2D materials are commonly stacked vertically to create heterostructures with tunable mechanical, electronic, and thermal properties and whose overall behavior differs significantly from that of the individual layers.
In practical applications, 2D material heterostructures are commonly subjected to mechanical deformations. Therefore, characterizing the mechanical properties of the heterostructures is important to effectively employ these materials in such applications.
A few models have been developed in the literature to determine the mechanical properties of certain heterostructures based on the constituents. However, existing models often rely on complex atomistic simulations or are restricted to specific material combinations. The theoretical characterization of the mechanical properties of such heterostructures is challenging due to interfacial interactions and load transfer mechanisms between layers in addition to lattice mismatch between the layers.
In this work, we aim to develop a mathematical framework to predict the effective mechanical properties of 2D material heterostructures based on the intrinsic properties of the individual layers.
To evaluate the accuracy of the proposed model, molecular dynamics simulations will be performed using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). A representative system that will be considered is a phosphorene sheet sandwiched between two graphene sheets. This system is interesting as it combines an orthorhombic material and hexagonal materials and includes lattice mismatch effects.
The developed framework would provide a computationally efficient substitute to molecular dynamics simulations for estimating mechanical properties of van der Waals heterostructures. Furthermore, the model can assist in the rapid design and optimization of next-generation layered nanomaterials which will help in the design of flexible electronics.