Reformulation of microscopic balance equations for multiscale materials modeling

Y Chen - The Journal of chemical physics, 2009 - pubs.aip.org
In this paper we present a new formalism that analytically links atomic variables to
continuously distributed local properties and that leads to a concurrent two-level
representation of balance laws for atomistic systems with general lattice structure. The new
component of this formulation is an explicit decomposition of associated fluxes in
multiatomic lattices into components representing the distortions of lattice cells and the
rearrangement of atoms within the lattice cells. New formulation of balance laws is obtained …
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