Atomistic/Continuum Transition – the Concept of Atomic Strain Tensor

Abstract

A new atomic strain concept is formulated that allows calculation of continuum quantities directly within a discrete atomic (molecular) system. The concept is based on the Voronoi tessellation of the molecular system and calculation of atomic site strains, which connects continuum variables and atomic quantities when the later are averaged over a sufficiently large volume treated as a point of the continuum body. The atomic strain tensor is applied to investigate interfacial properties of polymer based nanocomposites.