Macroscopic modeling of material interfaces based on atomistic descriptions

Abstract

The effective macroscopic properties of a broad variety of different materials are defined by the properties of the involved material interfaces. Grain boundaries in polycrystals represent a well-known example. However, in contrast to classical bulk materials, the mechanical properties of material interfaces can oftentimes not be identified in a straightforward manner. In this paper, a multiscale framework is presented which allows to compute macroscopic properties of material interfaces based on molecular dynamics. The key idea of the elaborated multiscale framework is the coupling of an RVE associated with the atomistic scale to an RVE based on a continuum mechanics description by means of the principle of energy equivalence.

Continuum modeling of material interfaces and surfaces based on molecular statics computations

“…Following [2], the main idea of the novel homogenization approach (cf. [3]) is based on the principle of energy equivalence, in which the macroscopic energies for isothermal reversible process of a representative volume element (RVE) are given…”