A universal method to calculate the surface energy density of spherical surfaces in crystals

J Wang and JJ Bian and XR Niu and GF Wang, ACTA MECHANICA SINICA, 33, 77-82 (2017).

DOI: 10.1007/s10409-016-0605-z

Surface energy plays an important role in the mechanical performance of nanomaterials; however, determining the surface energy density of curved surfaces remains a challenge. In this paper, we conduct atomic simulations to calculate the surface energy density of spherical surfaces in various crystalline metals. It is found that the average surface energy density of spherical surfaces remains almost constant once its radius exceeds 5 nm. Then, using a geometrical analysis and the scaling law, we develop an analytical approach to estimate the surface energy density of spherical surfaces through that of planar surfaces. The theoretical prediction agrees well with the direct atomic simulations, and thus provides a simple and general method to calculate the surface energy density in crystals.

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