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Two-dimensional (2D) molybdenum disulfide (MoS2) has attracted significant attention because of its outstanding properties, suitable for application in several critical technologies like, solar cells, photocatalysis, lithium-ion batteries,…
In the present study we employed density functional theory calculations to investigate the mechanical behavior, bonding nature and defect processes of the new ordered MAX phase Mo2ScAlC2. The mechanical stability of the compound is verified…
Two-dimensional material (2DM)-based field-effect transistors (FETs), such as molybdenum disulfide (MoS${_2}$)-FETs, have gained significant attention for their potential for ultra-short channels, thereby extending Moore's law. However,…
In this work, we investigate the topological properties of knotted defects in smectic liquid crystals. Our story begins with screw dislocations, whose radial surface structure can be smoothly accommodated on $S^3$ for fibred knots by using…
Thicknesses-dependent performances of metal-multilayered semiconductor junctions have attracted increasing attention, but till present, the mechanism of interaction and the resulting charge distribution at interfaces which control the…
Industrial upscaling frequently results in a different coating microstructure than the laboratory prototypes presented in the literature. Here, we investigate the wear behavior of physical vapor deposited (PVD) MoS2 coatings: A dense,…
Highly-deformable materials, from synthetic hydrogels to biological tissues, are becoming increasingly important from both fundamental and practical perspectives. Their mechanical behaviors, in particular the dynamics of crack propagation…
The striking variation in damage tolerance among refractory complex concentrated alloys is examined through the analysis of atomistic fracture simulations, contrasting behavior in elemental Nb with that in brittle NbMoTaW and ductile…
The purpose of this paper is to propose a continuum micromechanics model for the simulation of uniaxial compressive and tensile tests on lime-based mortars, in order to predict their stiffness, compressive and tensile strengths, and tensile…
Understanding failure in nanomaterials is critical for the design of reliable structural materials and small-scale devices that have components or microstructural elements at the nanometer length scale. No consensus exists on the effect of…
Fracture toughness is a critical mechanical property of glasses, but a detailed understanding of its link to composition and structure is still missing. Here, focusing on the industrially important family of calcium aluminosilicate glasses,…
Large deformations of soft materials are customarily associated with strong constitutive and geometrical nonlinearities that originate new modes of fracture. Some isotropic materials can develop strong fracture anisotropy, which manifests…
This article reports results concerning the fracture of a 2d triangular lattice of atoms linked by springs. The lattice is submitted to controlled strain tests and the influence of both porosity and temperature on failure is investigated.…
Tight-binding molecular dynamics simulations shed light into the fracture mechanisms and the ideal strength of tetrahedral amorphous carbon and of nanocomposite carbon containing diamond crystallites, two of the hardest materials. It is…
LSCF is a promising candidate for the cathode in SOFCs. Understanding the microstructural characteristics is crucial to its application because they predominately determine the performance and durability of the porous cathodes and hence of…
Silicene, a 2D analogue of graphene, has spurred a tremendous research interest in the scientific community for its unique properties essential for next generation electronic devices. In this work, for the first time, we present a molecular…
Monolayers (ML) of Group-6 transition-metal dichalcogenides (TMDs) are semiconducting two-dimensional materials with direct bandgap, showing promising applications in various fields of science and technology, such as nanoelectronics and…
Understanding the interfacial electrical properties between metallic electrodes and low dimensional semiconductors is essential for both fundamental science and practical applications. Here we report the observation of thickness reduction…
Disorder and long-range interactions are two of the key components that make material failure an interesting playfield for the application of statistical mechanics. The cornerstone in this respect has been lattice models of the fracture in…
We explore the adsorption of MoS2 on a range of metal substrates by means of first-principles density functional theory calculations. Including van der Waals forces in the density functional is essential to capture the interaction between…