相关论文: Multiscale mechanics of thermal gradient coupled g…
Defect engineering via parallel cracks has been proposed as a route to tailor the fracture response of graphene. However, atomistic fracture predictions can be strongly sensitive to the interatomic potential. Here, we quantify the effect of…
Graphene is a material with potential applications in electric, thermal, and mechanical fields, and has seen significant advancements in growth methods that facilitate large-scale production. However, defects during growth and transfer to…
Graphene foams have recently attracted a great deal of interest for their possible use in technological applications, such as electrochemical storage devices, wearable electronics, and chemical sensing. In this work, we present…
Thermal properties of graphene display peculiar characteristics associated to the two-dimensional nature of this crystalline membrane. These properties can be changed and tuned in the presence of applied stresses, both tensile and…
Finite-temperature properties of graphene monolayers under tensile stress have been studied by path-integral molecular dynamics (PIMD) simulations. This method allows one to consider the quantization of vibrational modes in these…
We examine the fracture mechanics of tearing graphene. We present a molecular dynamics simulation of the propagation of cracks in clamped, free-standing graphene as a function of the out-of-plane force. The geometry is motivated by…
In spite of years of intense research, graphene continues to produce surprising results. Recently, it was experimentally observed that under certain conditions graphene can self-drive its tearing and peeling from substrates. This process…
With use of simulated friction force microscopy, we study the effect of varying temperature on the frictional properties of suspended graphene. In contrast with the theory of thermally activated friction on the surfaces of three-dimensional…
Graphene is well known for its extraordinary mechanical properties combining brittleness and ductility. While most mechanical studies of graphene focused on the strength and brittle fracture behavior, its ductility, plastic deformation, and…
The proper design and synthesis of molecular junctions for the purpose of establishing percolative networks of conductive nanoparticles represent an opportunity to develop more efficient thermally-conductive nanocomposites, with several…
In this work, a combined modelling approach for crack propagation in defective graphene is presented. Molecular dynamics (MD) simulations are used to obtain material parameters (Young's modulus and Poisson ratio) and to determine the energy…
While of paramount importance in material science, the dynamics of cracks still lacks a complete physical explanation. The transition from their slow creep behavior to a fast propagation regime is a notable key, as it leads to full material…
Machine learning interatomic potentials (MLIPs) offer an efficient and accurate framework for large-scale molecular dynamics (MD) simulations, effectively bridging the gap between classical force fields and \textit{ab initio} methods. In…
Recent experimental studies have observed a surprisingly wide range of strengths in polycrystalline graphene. Previous computational investigations of graphene tilt boundaries have highlighted the role of interfacial topology in determining…
Thermal properties of graphene monolayers are studied by path-integral molecular dynamics (PIMD) simulations, which take into account the quantization of vibrational modes in the crystalline membrane, and allow one to consider anharmonic…
We investigate the melting phenomena of pristine, free-standing infinite and finite size graphene sheets via molecular dynamics simulation using AIREBO potential as implemented in the LAMMPS package. In our simulations, the temperature of…
We report a molecular dynamics study on the tensile mechanics of graphene as gradually rotating the tensile direction from armchair to zigzag direction, covering the complete range of chiral directions which has never been explored so far.…
Contrary to most materials, graphene exhibits a negative thermal expansion coefficient (TEC), i.e it contracts when heated. This contraction is due to the thermal excitation of low energy out-of-plane vibration modes. These flexural modes…
Interface cracking is one of the most prominent failure modes in fibre reinforced polymer (FRP) composites. Recent trends in high-tech applications of FRP composites exploit the limits of the load bearing capacity, generally encompassing…
Establishing the structure-property relationship for grain boundaries (GBs) is critical for developing next generation functional materials, but has been severely hampered due to its extremely large configurational space. Atomistic…