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Size Effect on the Fracture Strength and Toughness of Nano-cracked CoSb3: A Molecular Dynamics Study

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Abstract

Molecular dynamics simulations are implemented to study the mechanical fracture of CoSb3 with penetrated nanocracks under the mode-I stress. The crack surface and crack front direction are (100) and [001], respectively. It is found that, at a fixed initial crack length, the fracture strength varies with the sample size, but the calculated value of fracture toughness KIC, by employing the classical formula of linear elastic fracture mechanics, maintains constant. When the crack is short in length relative to the sample, the variation of the fracture strength with the initial crack length is well fitted mathematically, and the extrapolation shows rationality even up to the macroscale. More general analyses reveal that, the fracture toughness increases monotonically with increasing the initial crack length until reaching the limit, and the increment is particularly noticeable below 36 nm. Furthermore, different atomic configurations at the crack tip are considered, which show an evident influence on the strength of nano-cracked CoSb3.

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All data generated during this study are publicly available.

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Funding

The funding was provided by the National Natural Science Foundation of China (No. 51972253).

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Authors and Affiliations

  1. Hubei Key Laboratory of Theory and Application of Advanced Materials Mechanics, Wuhan University of Technology, Wuhan, 430070, People’s Republic of China

    Xuqiu Yang, Liju Cai & Pengcheng Zhai

Authors
  1. Xuqiu Yang
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  2. Liju Cai
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  3. Pengcheng Zhai
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Contributions

XY contributed to methodology, validation, and writing—review and editing. LC contributed to investigation, visualization, and writing—original draft. PZ contributed to conceptualization and supervision.

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Correspondence to Pengcheng Zhai.

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Yang, X., Cai, L. & Zhai, P. Size Effect on the Fracture Strength and Toughness of Nano-cracked CoSb3: A Molecular Dynamics Study. Acta Mech. Solida Sin. 36, 685–691 (2023). https://doi.org/10.1007/s10338-023-00419-7

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  • DOI: https://doi.org/10.1007/s10338-023-00419-7

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