2020/08/27 by Ling Tang, Zhenqing Yang, Tang, L. +9 · 1 citation
Materials Science · #Chemical Physics (physics.chem-ph) #Chemical and Physical Properties of Materials #FOS: Physical sciences #Glass properties and applications #Materials Science (cond-mat.mtrl-sci) #Phase-change materials and chalcogenides
paper · pdf · doi:10.48550/arxiv.2008.12316
openalex publication_date 2020/08/27 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Molecular dynamics simulations using an interatomic potential developed by artificial neural network deep machine learning are performed to study the local structural order in Al90Tb10 metallic glass. We show that more than 80% of the Tb-centered clusters in Al90Tb10 glass have short-range order (SRO) with their 17 first coordination shell atoms stacked in a '3661' or '15551' sequence. Medium-range order (MRO) in Bergman-type packing extended out to the second and third coordination shells is also clearly observed. Analysis of the network formed by the '3661' and '15551' clusters show that ~82% of such SRO units share their faces or vertexes, while only ~6% of neighboring SRO pairs are interpenetrating. Such a network topology is consistent with the Bergman-type MRO around the Tb-centers. Moreover, crystal structure searches using genetic algorithm and the neural network interatomic potential reveal several low-energy metastable crystalline structures in the composition range close to Al90Tb10. Some of these crystalline structures have the '3661' SRO while others have the '15551' SRO. While the crystalline structures with the '3661' SRO also exhibit the MRO very similar to that observed in the glass, the ones with the '15551' SRO have very different atomic packing in the second and third shells around the Tb centers from that of the Bergman-type MRO observed in the glassy phase.