Alireza Tabarraei

APPLICATION OF POLYGONAL FINITE ELEMENTS IN LINEAR ELASTICITY

In this paper, a conforming polygonal finite element method is applied to problems in linear elasticity. Meshfree natural neighbor (Laplace) shape functions are used to construct conforming interpolating functions on any convex polygon. This provides greater flexibility to solve partial differential equations on complicated geometries. Closed-form expressions for Laplace shape functions on pentagonal, hexagonal, heptagonal, and octagonal reference elements are derived. Numerical examples are presented to demonstrate the accuracy of the method in two-dimensional elastostatics.

Fracture mechanics of monolayer molybdenum disulfide

Molecular dynamics (MD) modeling is used to study the fracture toughness and crack propagation path of monolayer molybdenum disulfide (MoS(2)) sheets under mixed modes I and II loading. Sheets with both initial armchair and zigzag cracks are studied. The MD simulations predict that crack edge chirality, tip configuration and the loading phase angle influence the fracture toughness and crack propagation path of monolayer MoS(2) sheets. Furthermore, under all loading conditions, both armchair and zigzag cracks prefer to extend along a zigzag path, which is in agreement with the crack propagation path in graphene. A remarkable out-of-plane buckling can occur during mixed mode loading which can lead to the development of buckling cracks in addition to the propagation of the initial cracks.

Anomalous thermal conductivity of monolayer boron nitride

In this paper, we use nonequilibrium molecular dynamics modeling to investigate the thermal properties of monolayer hexagonal boron nitride nanoribbons under uniaxial strain along their longitudinal axis. Our simulations predict that hexagonal boron nitride shows an anomalous thermal response to the applied uniaxial strain. Contrary to three dimensional materials, under uniaxial stretching, the thermal conductivity of boron nitride nanoribbons first increases rather than decreasing until it reaches its peak value and then starts decreasing. Under compressive strain, the thermal conductivity of monolayer boron nitride ribbons monolithically reduces rather than increasing. We use phonon spectrum and dispersion curves to investigate the mechanism responsible for the unexpected behavior. Our molecular dynamics modeling and density functional theory results show that application of longitudinal tensile strain leads to the reduction of the group velocities of longitudinal and transverse acoustic modes. Such a phonon softening mechanism acts to reduce the thermal conductivity of the nanoribbons. On the other hand, a significant increase in the group velocity (stiffening) of the flexural acoustic modes is observed, which counteracts the phonon softening effects of the longitudinal and transverse modes. The total thermal conductivity of the ribbons is a result of competition between these two mechanisms. At low tensile strain, the stiffening mechanism overcomes the softening mechanism which leads to an increase in the thermal conductivity. At higher tensile strain, the softening mechanism supersedes the stiffening and the thermal conductivity slightly reduces. Our simulations show that the decrease in the thermal conductivity under compressive strain is attributed to the formation of buckling defects which reduces the phonon mean free path.

Phonon thermal conductivity of monolayer MoS2

We use nonequilibrium molecular dynamics modeling using Stillinger–Weber interatomic potential to investigate the thermal properties of monolayer molybdenum disulfide (MoS2) nanoribbons. We study the impact of factors such as length, edge chirality, monovacancies, and uniaxial stretching on the thermal conductivity of MoS2 nanoribbons. Our results show that longer ribbons have a higher thermal conductivity, and the thermal conductivity of infinitely long zigzag and armchair MoS2 nanoribbons is, respectively, 54 W/mK and 33 W/mK. This is significantly lower than the thermal conductivity of some other graphene-like two-dimensional materials such as graphene and boron nitride. While the presence of molybdenum or sulfur vacancies reduces the thermal conductivity of ribbons, molybdenum vacancies have a more deteriorating effect on thermal conductivities. We also have studied the impact of uniaxial stretching on the thermal conductivity of MoS2 nanoribbons. The results show that in contrast to three dimensional...

Mechanical Properties of Monolayer Molybdenum Disulfide

We use atomistic simulations to study mechanical properties of monolayer molybdenum disulfide MoS2. Using molecular dynamic (MD) simulations, we investigate the nano-fracture properties of monolayer MoS2 under mixed mode I and II loadings. The MD simulations are used to obtain the critical stress intensity factors of both armchair and zigzag cracks as a function of applied loading phase angle. Our atomistic simulations predict that armchair cracks are tougher than zigzag cracks, and both armchair and zigzag cracks tend to propagate along a zigzag path. Furthermore, we use density functional theory (DFT) to investigate how point defects influence the mechanical properties of nanoribbons. Our DFT simulations show that missing one S atom does not significantly affect the mechanical strength of monolayer MoS2, whereas missing one Mo atom can reduce the maximum strength of single layer MoS2 sheet by about 10%.Copyright

Explicit Dynamic Finite Element Method for Failure with Smooth Fracture Energy Dissipations

A numerical method for dynamic failure analysis through the phantom node method is further developed. A distinct feature of this method is the use of the phantom nodes with a newly developed correction force scheme. Through this improved approach, fracture energy can be smoothly dissipated during dynamic failure processes without emanating noisy artifact stress waves. This method is implemented to the standard 4-node quadrilateral finite element; a single quadrature rule is employed with an hourglass control scheme in order to decrease computational cost and circumvent difficulties associated with the subdomain integration schemes for cracked elements. The effectiveness and robustness of this method are demonstrated with several numerical examples. In these examples, we showed the effectiveness of the described correction force scheme along with the applicability of this method to an interesting class of structural dynamic failure problems.