Effective elastic properties of nanocomposites using a novel atomistic–continuum interphase model

We have introduced the concept of interphase and revised classical micromechanics to predict the effective elastic properties of heterogeneous materials containing nano-inhomogeneities. An interphase is described as an additional phase between the matrix and inhomogeneity whose constitutive properties are derived from atomistic simulations and then incorporated in a micromechanics model to compute effective properties of nanocomposites. This scale transition approach bridges the gap between discrete atomic level interactions and continuum mechanics. An advantage of this approach is that it combines atomistic with continuum models that consider inhomogeneity and interphase morphology. It thereby enables us to account simultaneously for both the shape and the anisotropy of a nano-inhomogeneity and interphase at the continuum level when we compute materialʼs overall properties. In so doing, it frees us from making any assumptions about the interface characteristics between matrix and the nano-inhomogeneity.