engleski

Molecular dynamics simulation of stress distribution in 2D systems

Standard elastic theories within continuum mechanics approach provide a well-established framework to do practical engineering simulations at the macro scale with wide range of applications. In this work stress distribution around circular opening has been analyzed in the atomistic model of single layer 2D atomistic system, with atom interactions described by realistic interaction potential. Calculations were conducted on the problem of stress distribution around the elliptic hole in 2D sheet subject to uniaxial loading. Results for atomistic stress, calculated as spatial average by using Hardy formulation. Quantitative measure for local switching suitable for fast calculation in multiscale simulation is proposed. As an example we provide calculation results in graphene where we have plenty of benchmark data.

molecular dynamics, stress distribution, materials length scales

nije evidentirano