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Large-scale atomistic simulations using the reactive empirical bond order force field approach is implemented to investigate thermal and mechanical properties of single-layer (SL) and multi-layer (ML) molybdenum disulfide (MoS$_2$). The…
We investigate the nanoscale friction behaviour of MX2 monolayers (M = Mo, W; X = S, Se) on Au(111) and Ag(111) substrates with a silicon tip using classical molecular dynamics simulations with machine-learning-based force fields. This…
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…
Rapid progress in additive manufacturing methods has created a new class of ultralight and strong architected metamaterials that resemble periodic truss structures. The mechanical performance of these metamaterials with a very large number…
Linear Elastic Fracture Mechanics (LEFM) provides a consistent framework to evaluate quantitatively the energy flux released to the tip of a growing crack. Still, the way in which the crack selects its velocity in response to this energy…
Monolithic metal-organic frameworks (MOFs) represent a promising solution for the industrial implementation of this emerging class of multifunctional materials, due to their structural stability. When compared to MOF powders, monoliths…
Understanding how atomic defects shape the nanoscale optical properties of two-dimensional (2D) semiconductors is essential for advancing quantum technologies and optoelectronics. Using scanning tunneling spectroscopy (STS) and luminescence…
The fracture toughness for a mode I/II crack propagating in a ductile material has been subject to numerous investigations. However, the influence of the material hardening law has received very limited attention, with isotropic hardening…
In earlier papers (Leblond et.al., 2011, 2019), we presented linear stability analyses of the coplanar propagation of a crack loaded in mixed-mode I+III, based on a "double'' propagation criterion combining Griffith (1920)'s energetic…
Molybdenum disulfide (MoS2) is a highly attractive 2D material due to its interesting electronic properties. Recent experimental advances confirm the possibility of further tuning the electronic properties of MoS2 through the fabrication of…
A particular failure mode of highly porous brittle materials consists in the propagation of cracks under uniaxial compressive loads. Such 'anticracks' have been observed in a range of materials, from snow and porous sandstone to brittle…
Sliding of two-dimensional materials is critical for their application as solid lubricants for space, and also relevant for strain engineering and device fabrication. Dopants such as Ni surprisingly improve lubrication in MoS$_2$, despite…
In order to design tougher materials, it is crucial to understand the relationship between their composition and their resistance to fracture. To this end, we investigate the fracture toughness of usual sodium silicate glasses (NS) and…
Ultimately, brittle fracture involves breaking atomic bonds. However, we still lack a clear picture of what happens in the highly deformed region around a moving crack tip. Consequently, we still cannot link nano to atomic-scale phenomena…
The large tunability of band gaps and optical absorptions of armchair MoS$_2$ nanoribbons of different widths under bending is studied using density functional theory and many-body perturbation GW and Bethe-Salpeter equation approaches. We…
In this work, we extend the recently proposed adaptive phase field method to model fracture in orthotropic functionally graded materials (FGMs). A recovery type error indicator combined with quadtree decomposition is employed for adaptive…
Fracture toughness is the material property characterizing resistance to failure. Predicting its value from the solid structure at the atomistic scale remains elusive, even in the simplest situations of brittle fracture. We report here…
Using an elastostatic description of crack growth based on the Griffith criterion and the principle of local symmetry, we present a stochastic model describing the propagation of a crack tip in a 2D heterogeneous brittle material. The model…
The transition-metal dichalcogenides (TMD) MoS2 and WS2 show remarkable electromechanical properties. Strain modifies the direct band gap into an indirect one, and substantial strain even induces an semiconductor-metal transition. Providing…
Crack micro-geometries and tribological properties pose an important impact on the elastic characteristics of fractured rocks. Numerical simulation as a promising way for this issue still faces some challenges. With the rapid development of…