Beilstein J. Nanotechnol.2015,6, 987–1007, doi:10.3762/bjnano.6.102
therefore to guarantee that the theoretical concepts on the different spatial scales from atomistic to cell scale have sufficient overlap to ensure the possibility of a systematic upscaling procedure. This argument addresses the problem of identifying a representativevolume element, which is small enough
A is averaged over one phase, say the electrolyte phase Ve, in a representativevolume element (RVE) of volume V = Vs + Ve, we obtain
Central is the following theorem for the average of divergence terms, say :
where dA is an infinitesimal area element and is the outward surface normal.
The volume
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Figure 1:
Geometry used for the microscopic simulation. It consists of an anode (blue), a cathode (red) and c...
Beilstein J. Nanotechnol.2014,5, 1603–1615, doi:10.3762/bjnano.5.172
difficult, slightly defective material boundaries are often modeled by treating the entire boundary as planar and by using the concepts of crystallography. For highly disordered boundaries, a description in terms of a representativevolume, made up of a non-crystalline basic unit or a combination of such
units, which depend on interatomic (including electronic) interactions and forces, is advocated. The size, shape, free volume fraction and number of atoms in the representativevolume could differ with material composition and experimental conditions. In the latter approach, it is assumed that all
processes connected to a problem on hand is contained within this representativevolume. The unresolved issues are identified.
Keywords: geometrical approach; grain/interphase boundaries; interfaces; representativevolume; structural/basic unit model; Introduction
What is reported below is a full account
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Figure 1:
Schematic representation of the interface in a nano-glass [5].