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

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• 作者：Jian Wang ; Jianjun Bian ; Xinrui Niu ; Gangfeng Wang
• 关键词：Surface energy density ; Nanoparticle ; Nanocavity
• 刊名：Acta Mechanica Sinica
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：33
• 期：1
• 页码：77-82
• 全文大小：
• 刊物类别：Engineering
• 刊物主题：Theoretical and Applied Mechanics; Classical and Continuum Physics; Engineering Fluid Dynamics; Computational Intelligence;
• 出版者：The Chinese Society of Theoretical and Applied Mechanics; Institute of Mechanics, Chinese Academy of
• ISSN：1614-3116
• 卷排序：33

文摘

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.