Related papers: Engineered Defects to Modulate Fracture Strength o…
Controlled variation of the electronic properties of 2D materials by applying strain has emerged as a promising way to design materials for customized applications. Using first principles density functional theory calculations, we show that…
Strain engineering is an important method for tuning the properties of semiconductors and has been used to improve the mobility of silicon transistors for several decades. Recently, theoretical studies have predicted that strain can also…
The ability to perform efficient electrical spin injection from ferromagnetic metals into two-dimensional semiconductor crystals based on transition metal dichalcogenide monolayers is a prerequisite for spintronic and valleytronic devices…
We utilize density functional theory to calculate the edge energy and edge stress for monolayer MoS$_{2}$ nanoribbons. In contrast to previous reports for graphene, for both armchair and zigzag chiralities, the edge stresses for MoS$_{2}$…
We reveal intrinsic fracture nonreciprocity, manifesting as directional asymmetry in crack resistance, in two-dimensional heterostructures engineered through lattice-mismatched interfaces. Density-functional theory combined with…
Piezoelectricity offers precise and robust conversion between electricity and mechanical force. Here we report the first experimental evidence of piezoelectricity in a single layer of molybdenum disulfide (MoS2) crystal as a result of…
This paper focuses on the development of the atomistic framework for determining the lower scale mechanical parameters of single components of a metal matrix composite for final application to a micromechanical damage model. Here, the…
Molybdenum disulfide nanoribbons with zigzag edges show ferromagnetic and metallic properties based on previous \emph{ab-initio} calculations. The investigation of the role of disorder on the magnetic properties is, however, still lacking…
Brittle fracture is one of the important failure modes of Single-Walled Carbon Nanotube (SWNT) due to mechanical loading. In this paper, the fracture resistance of zigzag SWNTs with preexisting defects is calculated using fracture mechanics…
2D MoS2 attracts increasing attention for its application in flexible electronics and photonic devices. For 2D material optoelectronic devices, light absorption of the molecularly thin 2D absorber would be one of the key limiting factors in…
Intrinsic and extrinsic disorder from lattice imperfections, substrate and environment has a strong effect on the local electronic structure and hence the optical properties of atomically thin transition metal dichalcogenides that are…
Crossover motifs are integral components for designing DNA based nanostructures and nanomechanical devices due to their enhanced rigidity compared to the normal B-DNA. Although the structural rigidity of the double helix B-DNA has been…
In this paper we derive a new two-dimensional brittle fracture model for thin shells via dimension reduction, where the admissible displacements are only normal to the shell surface. The main steps include to endow the shell with a small…
Liquid-metal infiltrated Cu30Mo70 (weigth percentage) is subjected to severe plastic deformation using high pressure torsion. The initially equiaxed dual phase structure is gradually transformed into a lamellar structure composed of…
Dynamic crack propagation drives catastrophic solid failures. In many amorphous brittle materials, sufficiently fast crack growth involves small-scale, high-frequency microcracking damage localized near the crack tip. The ultra-fast…
A mechanical model is introduced for predicting the initiation and evolution of complex fracture patterns without the need for a damage variable or law. The model, a continuum variant of Newton's second law, uses integral rather than…
The failure of brittle solids involves, before macroscopic rupture, power-law distributed avalanches of local rupture events whereby microcracks nucleate and grow, which are also observed in for an elastic interface evolving in a…
Molecular dynamics simulations are performed to investigate the buckling of single-layer MoS2 under uniaxial compression. The strain rate is found to play an important role on the critical buckling strain, where higher strain rate leads to…
Electronic and thermoelectric properties of a two-dimensional MoS2 monolayer containing atomic defects are investigated using density functional theory. All the atomic defects have been found to exhibit endothermic nature. Electronic…
Defects can strongly influence the electronic, optical and mechanical properties of 2D materials, making defect stability under different thermodynamic conditions crucial for material-property engineering. In this paper, we present an…