Abstract Metallic glasses (MGs) with various geometrical notches have been one of the most attractive research topics because of their interesting mechanical behavior. In this work, molecular dynamics simulations were employed to examine the effect of internal notch depth on the mechanical behavior of Cu50Zr50 MGs. It is shown that both the strength and the deformation mode are sensitive to the notch depth, and in particular to the inter-void ligament distance. With increasing the notch depth, the notch intensification gets enhanced, while the deformation mode is seen to change from shear banding dominated to mixed mode and then to necking governed. Detailed stress distribution analysis reveals that the notch intensification and the deformation mode transition result from the stress state change induced by the presence of notches. The critical effective shear stress corresponding to local/atomic yielding in the MGs is identified to be around 1.9 GPa. In addition, the intrinsic size confinement effect also influences the deformation process. The findings are expected to provide useful guidance for materials design and investigation of yielding in MGs based on atomistic simulations.

中文翻译：

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分子动力学模拟揭示缺口深度对 Cu 50 Zr 50 金属玻璃力学行为的影响

摘要 具有各种几何缺口的金属玻璃 (MGs) 因其有趣的机械行为而成为最具吸引力的研究课题之一。在这项工作中，分子动力学模拟被用来检查内部缺口深度对 Cu50Zr50 MGs 机械行为的影响。结果表明，强度和变形模式都对切口深度敏感，特别是对空隙间韧带距离敏感。随着缺口深度的增加，缺口强化程度增强，变形模式从剪切带主导转变为混合模式，再转变为颈缩控制。详细的应力分布分析表明，缺口强化和变形模式转变是由缺口的存在引起的应力状态变化引起的。MGs 中与局部/原子屈服相对应的临界有效剪应力被确定为大约 1.9 GPa。此外，内在尺寸限制效应也会影响变形过程。预计这些发现将为材料设计和基于原子模拟的 MG 屈服研究提供有用的指导。