Dislocation-graphene interactions in Cu/graphene composites and the effect of boundary conditions: a molecular dynamics study

F Shuang, KE Aifantis - Carbon, 2021 - Elsevier
In this paper, systematic molecular dynamics simulations were employed to study
dislocation-graphene interactions in Cu/graphene systems using two carefully selected …

A deep learning interatomic potential developed for atomistic simulation of carbon materials

J Wang, H Shen, R Yang, K Xie, C Zhang, L Chen… - Carbon, 2022 - Elsevier
Interatomic potentials based on neural-network machine learning method have attracted
considerable attention in recent years owing to their outstanding ability to balance the …

A review on brittle fracture nanomechanics by all-atom simulations

SP Patil, Y Heider - Nanomaterials, 2019 - mdpi.com
Despite a wide range of current and potential applications, one primary concern of brittle
materials is their sudden and swift collapse. This failure phenomenon exhibits an inability of …

Strengthening in metal/graphene composites: capturing the transition from interface to precipitate hardening

F Shuang, Z Dai, KE Aifantis - ACS Applied Materials & Interfaces, 2021 - ACS Publications
A promising materials engineering method for improving the strength of crystalline materials
is to add obstacles to dislocation motion that induce interface hardening (IH) or precipitate …

Modelling dislocation-graphene interactions in a BCC Fe matrix by molecular dynamics simulations and gradient plasticity theory

F Shuang, KE Aifantis - Applied Surface Science, 2021 - Elsevier
Graphene nanosheets (GNS) can enhance the strength and ductility of metal-based
composites as they can obstruct the propagation of dislocations. The present article employs …

Advanced molecular structural mechanics model for carbon nanotubes incorporating the 2nd generation REBO potential

O Eberhardt, T Wallmersperger - International Journal of Engineering …, 2019 - Elsevier
Molecular mechanics models like the molecular structural mechanics (MSM) model have
been proven to be a valuable tool for the investigation of carbon nanotubes. This class of …

Understanding the graphene-polymer interfacial mechanical behavior via coarse-grained modeling

Y Wang, W Nie, L Wang, D Zhang, K Niu… - Computational Materials …, 2023 - Elsevier
Understanding the interfacial behavior of graphene-polymer nanocomposite is a long-
standing endeavor to gain deep insight into the mechanical properties of engineered …

Magic auxeticity angle of graphene

J Hou, B Deng, H Zhu, Y Lan, Y Shi, S De, L Liu… - Carbon, 2019 - Elsevier
Solids exhibit transverse shrinkage when they are stretched, except auxetics that abnormally
demonstrate lateral expansion instead. Graphene possesses the unique normal-auxeticity …

Anisotropic toughness and strength in graphene and its atomistic origin

MZ Hossain, T Ahmed, B Silverman… - Journal of the …, 2018 - Elsevier
This paper presents the implication of crystallographic orientation on toughness and ideal
strength in graphene under lattice symmetry-preserving and symmetry-breaking …

[HTML][HTML] Quantum-informed simulations for mechanics of materials: DFTB+ MBD framework

Z Shen, RI Sosa, SPA Bordas, A Tkatchenko… - International Journal of …, 2024 - Elsevier
The macroscopic behaviors of materials are determined by interactions that occur at multiple
lengths and time scales. Depending on the application, describing, predicting, and …