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Phonon-based thermal configurational forces: Definitions and applications in rupture of semiconductors

A general framework encompassing spatial and material settings of atomistic crystalline systems is presented. Theoretical and computational analysis of configurational forces in the context of atomistic thermomechanics constitutes the central topic of the presented paper. We distinguish between atomistic configurational forces stemming from the changes in static energy density and the changes in vibrational energy density. To this end, we first propose a novel atomistic phonon-based thermal configurational forces rendering infinitesimal changes in vibrational energy density under configurational variations.

atomistic configurational mechanics ; configurational forces ; effective empirical potential ; atomistic fracture mechanics ; spatial and material settings

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