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arXiv · 2405.04995

Spatial distribution of local elastic moduli in nanocrystalline metals

Menahem Krief·Yinon Ashkenazy
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Abstract

Elastoplastic properties of nanocrystalline metals are non-uniform on the scale of the grain size, and this non-uniformity affects macroscopic quantities as, in these systems, a significant part of the material is at or adjacent to a grain boundary. We use molecular dynamics simulations to study the spatial distributions of local elastic moduli in nano-grained pure metals and analyze their dependence on grain size. Calculations are performed for copper and tantalum with grain sizes ranging from 5-20nm. Shear modulus distributions for grain and grain-boundary atoms were calculated. It is shown that the non-crystalline grain boundary has a wide shear-modulus distribution, which is grain-size independent, while grains have a peaked distribution, which becomes sharper with increasing grain size. Average elastic moduli of the bulk, grains, and grain boundary are calculated as a function of grain size. The atomistic simulations show that the reduction of total elastic moduli with decreasing grain size is mainly due to a resulting larger grain-boundary atoms fraction, and that the total elastic moduli can be approximated by a simple weighted average of larger grains elastic moduli and a lower grain-boundary elastic moduli.

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Menahem Krief, Yinon Ashkenazy. 2024-05-08. Spatial distribution of local elastic moduli in nanocrystalline metals. https://doi.org/10.1103/physrevresearch.6.023253

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