Abstract
To date,there is still a lack of a comprehensive explanation for caged dynamics which is regarded as one of the intri-cate dynamic behaviors in amorphous alloys.This study focuses on Pd82Si 18 as the research object to further elucidate the underlying mechanism of caged dynamics from multiple perspectives,including the cage's lifetime,atomic local environ-ment,and atomic potential energy.The results reveal that Si atoms exhibit a pronounced cage effect due to the hindrance of Pd atoms,resulting in an anomalous peak in the non-Gaussian parameters.An in-depth investigation was conducted on the caged dynamics differences between fast and slow Si atoms.In comparison to fast Si atoms,slow Si atoms were surrounded by more Pd atoms and occupied lower potential energy states,resulting in smaller diffusion displacements for the slow Si atoms.Concurrently,slow Si atoms tend to be in the centers of smaller clusters with coordination numbers of 9 and 10.During the isothermal relaxation process,clusters with coordination numbers 9 and 10 have longer lifetimes,suggesting that the escape of slow Si atoms from their cages is more challenging.The findings mentioned above hold significant implications for understanding the caged dynamics.
基金项目
国家自然科学基金(51701071)
湖南省自然科学基金(2022JJ50115)
湖南省自然科学基金(2021JJ30179)
Research Foundation of the Education Bureau of Hunan Province,China(22A0522)
万方数据