Size dependent surface energy of nanoplates: Molecular dynamics and nanoscale continuum theory correlations

A nanoscale gradient continuum theory along with molecular dynamics simulations are employed to investigate the size-dependent surface energy of nanoplates. Molecular dynamics simulations reveal that upon nanoplate thickness reduction, the redistribution of surface energy density along thickness direction causes the decrease of the surface energy of nanoplate free surfaces. Via introducing a calibration benchmark, the length scale model parameter of the gradient continuum theory is methodically determined. The calibrated continuum theory is shown to well predict the size-dependent surface energy and the associated redistribution of surface energy density within nanoplates.