Abstract
Computational simulation provides an effective way of understanding the disordered structure and structure-property relationships for metallic glass systems. Here, we systematically investigated the finite-size effects of the static structure and dynamical behaviors in a three-dimensional Cu50Zr50 model metallic glass via classical molecular dynamics (MD) simulations. It was found that the local structure is insensitive to the system size while the dynamical properties present evident finite-size effects. The decoupling between local structure and relaxation dynamics in the investigated supercooling emerges when the system contains less than ∼2000 atoms. However, the collapse can be observed between the structural relaxation time and the dynamical heterogeneity for different sized systems across the whole range of our investigation. Our results support the intrinsic link between the structural relaxation time and dynamic heterogeneity and reveal the critical simulated system size for representing the structural origins of dynamics in bulk metallic glass with ignorable surface effects.
摘要
原子尺度模拟是当前理解金属玻璃体系的无序结构及其构效关系的有效方法. 基于分子动力学模拟, 本文以代表性金属玻璃Cu50Zr50 为研究对象, 系统地研究了块体金属玻璃体系的原子结构和动力学行为的有限尺度效应. 通过研究发现, 其结构短程序对模型尺寸并不敏感, 但其动力学性质却表现出明显的尺寸相关性. 通过定量计算可知, 当立方体模型所含原子数低于∼2000时, 金属玻璃体系的结构短程序特征和结构弛豫之间的相关性发生退简并, 但其结构弛豫时间和动力学非均匀性依然遵循简并的普适关系. 本文的结论给出了结构弛豫和动力学非均匀性之间存在本征关联的有力证据, 并第一次明确给出了在没有表面效应的情况下基于计算模拟研究块体金属玻璃结构、动力学及其关联所需要的临界模型尺度.
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Acknowledgements
This work was supported by the Science Challenge Project (TZ2018004) and the NSAF joint Program (U1930402). We also acknowledge the computational support from Beijing Computational Research Center (CSRC). Insightful discussions with members of the “Beijing Metallic Glass Club” (Wei-hua Wang, Lijin Wang, Shan Zhang, Nannan Ren, Xuerui Wei, and Qi Liu) are highly acknowledged.
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Guan P designed and supervised the work. Sun S conducted the calculations and analyzed the data. Sun S and Guan P wrote the paper.
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The authors declare that they have no conflict of interest.
Shengjun Sun is currently a PhD candidate at the Materials and Energy Division, Beijing Computational Science Research Center, Beijing, China. She received her bachelor degree from Beijing University of Technology, Beijing, China in 2017. Her PhD research focuses on the intrinsic heterogeneity of the metallic glasses and the metallic glass-forming liquids.
Pengfei Guan obtained his bachelor and master degree from Jilin University, Changchun, China and PhD from the Central Iron & Steel Research Institute, Beijing, China. He is currently a full professor at Beijing Computational Science Research Center, Beijing, China. His research focuses on computational materials science towards the theoretical design of high-performance alloys, such as metallic glasses and high-strength alloys.
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Sun, S., Guan, P. The critical model size for simulating the structure-dynamics correlation in bulk metallic glasses. Sci. China Mater. 64, 1545–1555 (2021). https://doi.org/10.1007/s40843-020-1537-y
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DOI: https://doi.org/10.1007/s40843-020-1537-y