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We carry out uniaxial continuous and step stretching of various crosslinked polymer networks to demonstrate how characteristics of rupture (from continuous stretching) and delayed rupture (from step stretching) can be used to probe the…
Two-dimensional transition metal dichalcogenides (TMDs) usually exist in two or more structural phases with different physical properties, and can be repeatedly switched between these phases via different stimuli, making them potentially…
Using density functional tight-binding theory, we investigated the elastic properties and deformation and failure behaviors of pristine and defective carbon-phosphide (CP) monolayers subjected to uniform uniaxial tensile strain along…
Molybdenum ditelluride, MoTe2, is a versatile material where the topological phase can be readily tuned by manipulating the associated structural phase transition. The fine details of the band structure of MoTe2, key to understanding its…
Transition metal dichalcogenides (TMD) are currently among the most interesting two-dimensional (2D) materials due to their outstanding properties. MoTe2 involves attractive polymorphic TMD crystals which can exist in three different 2D…
Molecular dynamics (MD) simulations were performed to investigate the influence of mechanical strain on irradiation-induced defect and dislocation evolution in nickel single crystals subjected to cumulative overlapping 5 keV collision…
2H phase (trigonal prismatic D3h) of layered two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted a lot of interests due to the superior electronic and optoelectronic properties. However, flexible electronic devices…
Studying the atomic structure of intrinsic defects in two-dimensional transition metal dichalcogenides is difficult since they damage quickly under the intense electron irradiation in transmission electron microscopy (TEM). However, this…
We conduct dislocation dynamics (DD) simulations of Fe periodic single crystals under tensile load at several high strain rates and temperatures. The simulations are enabled by the recent development of temperature-dependent dislocation…
The experimental studies about monolayer transition metal dichalcogenides in the recent year reveal this kind of compounds have many metastable phases with unique physical properties, not just 1H phases. Here, we focus on the 1T'' phase and…
Transition metal dichalcogenides are 2D structures with remarkable electronic, chemical, optical and mechanical properties. Monolayer and crystal properties of these structures have been extensively investigated, but a detailed…
Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) can withstand a large deformation without fracture or inelastic relaxation, making them attractive for application in novel strain-engineered and flexible…
Popgraphene (PopG) is a new 2D planar carbon allotrope which is composed of $5-8-5$ carbon rings. PopG is intrinsically metallic and possesses excellent thermal and mechanical stability. In this work, we report a detailed study of the…
In this paper the effect of biaxial and uniaxial strain on the mobility of single-layer MoS$_{2}$ for temperatures T $>$ 100 K is investigated. Scattering from intrinsic phonon modes, remote phonon and charged impurities are considered…
Brittle fracturing of materials is common in natural and industrial processes over a variety of length scales. Knowledge of individual particle dynamics is vital to obtain deeper insight into the atomistic processes governing crack…
We introduce a model for zwitterionic monolayers and investigate its tribological response to changes in applied load, sliding velocity, and temperature by means of molecular-dynamics simulations. The proposed model exhibits different…
We performed the angle dependent magnetoresistance (MR), Hall effect measurements, the temperature dependent magneto-thermoelectric power (TEP) S(T) measurements, and the first-principles calculations to study the electronic properties of…
Thermal transport property of homogeneous twisted molybdenum disulfide (MoS$_2$) is investigated using non-equilibrium molecular dynamics simulations with the state-of-art force fields. The simulation results demonstrate that the…
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…
Borophene, an atomically thin, corrugated, crystalline two-dimensional boron sheet, has been recently synthesized. We investigate mechanical properties and lattice thermal conductivity of borophene via reactive molecular dynamics…