Multiscale modeling of lithium ion batteries: thermal aspects

• Arnulf Latz and
• Jochen Zausch

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 representative volume element, which is small enough

• A is averaged over one phase, say the electrolyte phase Ve, in a representative volume 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

On the structure of grain/interphase boundaries and interfaces

• K. Anantha Padmanabhan and
• Herbert Gleiter

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 representative volume, 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 representative volume 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 representative volume. The unresolved issues are identified. Keywords: geometrical approach; grain/interphase boundaries; interfaces; representative volume; structural/basic unit model; Introduction What is reported below is a full account