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We present a parameterization of the Stillinger-Weber potential to describe the interatomic interactions within single-layer MoS2 (SLMoS2). The potential parameters are fitted to an experimentally obtained phonon spectrum, and the resulting empirical potential provides a good description for the energy gap and the crossover in the phonon spectrum. Using this potential, we perform classical molecular dynamics simulations to study chirality, size, and strain effects on the Young's modulus and the thermal conductivity of SLMoS2. We demonstrate the importance of the free edges on the mechanical and thermal properties of SLMoS2 nanoribbons. Specifically, while edge effects are found to reduce the Young's modulus of SLMoS2 nanoribbons, the free edges also reduce the thermal stability of SLMoS2 nanoribbons, which may induce melting well below the bulk melt temperature. Finally, uniaxial strain is found to efficiently manipulate the thermal conductivity of infinite, periodic SLMoS2. [ABSTRACT FROM AUTHOR]

The temperature-dependent mechanical properties of single-layer molybdenum disulphide (MoS2) are obtained using molecular dynamics (MD) nanoindentation simulations. The Young's moduli, maximum load stress, and maximum loading strain decrease with increasing temperature from 4.2 K to 500 K. The obtained Young's moduli are in good agreement with those using our MD uniaxial tension simulations and the available experimental results. The tendency of maximum loading strain with different temperature is opposite with that of metal materials due to the short range Stillinger-Weber potentials in MoS2. Furthermore, the indenter tip radius and fitting strain effect on the mechanical properties are also discussed. [ABSTRACT FROM AUTHOR]

We derive, from an empirical interaction potential, an analytic formula for the elastic bending modulus of single-layer MoS2 (SLMoS2). By using this approach, we do not need to define or estimate a thickness value for SLMoS2, which is important due to the substantial controversy in defining this value for two-dimensional or ultrathin nanostructures such as graphene and nanotubes. The obtained elastic bending modulus of 9.61 eV in SLMoS2 is significantly higher than the bending modulus of 1.4 eV in graphene, and is found to be within the range of values that are obtained using thin shell theory with experimentally obtained values for the elastic constants of SLMoS2. This increase in bending modulus as compared to monolayer graphene is attributed, through our analytic expression, to the finite thickness of SLMoS2. Specifically, while each monolayer of S atoms contributes 1.75 eV to the bending modulus, which is similar to the 1.4 eV bending modulus of monolayer graphene, the additional pairwise and angular interactions between out of plane Mo and S atoms contribute 5.84 eV to the bending modulus of SLMoS2. [ABSTRACT FROM AUTHOR]

The Euler buckling theory states that the buckling critical strain is an inverse quadratic function of the length for a thin plate in the static compression process. However, the suitability of this theory in the dynamical process is unclear, so we perform molecular dynamics simulations to examine the applicability of the Euler buckling theory for the fast compression of the single-layer MoS2. We find that the Euler buckling theory is not applicable in such dynamical process, as the buckling critical strain becomes a length-independent constant in the buckled system with many ripples. However, the Euler buckling theory can be resumed in the dynamical process after restricting the theory to an individual ripple in the buckled structure. [ABSTRACT FROM AUTHOR]

The Euler buckling theory states that the buckling critical strain is an inverse quadratic function of the length for a thin plate in the static compression process. However, the suitability of this theory in the dynamical process is unclear, so we perform molecular dynamics simulations to examine the applicability of the Euler buckling theory for the fast compression of the single-layer MoS2. We find that the Euler buckling theory is not applicable in such dynamical process, as the buckling critical strain becomes a length-independent constant in the buckled system with many ripples. However, the Euler buckling theory can be resumed in the dynamical process after restricting the theory to an individual ripple in the buckled structure. [ABSTRACT FROM AUTHOR]

Molecular dynamics simulations are performed to investigate the buckling of single-layer MoS2 under uniaxial compression. The strain rate is found to have an important effect on the critical buckling strain, where higher strain rate leads to larger critical strain. The critical strain is almost temperature-independent for K, and it increases with increasing temperature for K owing to the thermal vibration assisted healing mechanism on the buckling deformation. The length-dependence of the critical strain from our simulations is in good agreement with the prediction of the Euler buckling theory. [ABSTRACT FROM AUTHOR]

We show that the hexagonal structure of single-layer molybdenum disulphide (), under uniaxial tension along a zigzag direction for large deformations, can transfer to a new quadrilateral structure by molecular dynamics (MD) simulations when the temperature is below 40 K. The new phase remains stable after unloading, even at room temperature. The Youngʼs modulus of the new phase along the zigzag direction is about 2.5 times higher than that of normal . Checking against density functional theory calculations shows that the new phase is preserved and displays excellent electrical conductivity. Our results provide physical insights into the origins of the new phase transition of at low temperatures. [ABSTRACT FROM AUTHOR]