Atomistic insights into enhancing wear resistance of Cu-Zr metallic glasses by topologically close-packed clusters

Y Zhou and YC Liang and YW Pu and SC Zhou and LL Zhou and Z Tian and Q Chen, APPLIED SURFACE SCIENCE, 709, 163691 (2025).

DOI: 10.1016/j.apsusc.2025.163691

Metallic glasses (MGs) demonstrate exceptional wear resistance attributed to their unique atomic structure. However, the micro- mechanism of the wear resistance enhancement in the friction process is still unclear. Therefore, the scratching of CuxZr100-x (x = 20, 30, 40, 50, 60, 64.5, 80 at%) MGs were simulated by molecular dynamics in this paper. As the Cu element increases, the force applied by the cutting tool increases, while the average friction coefficient decreases. The topologically close-packed (TCP) clusters increase with rising Cu element, undergoing a localized dynamic process of destruction- reorganization cycle. Under the action of cutting tools, TCP clusters were damaged, with typical icosahedral structures exhibiting the highest number and suffering the most severe damage. The high content of icosahedron results in lower volume and higher density of the workpiece. This led to tighter local atomic packing and consequently enhanced tool- workpiece interactions, manifesting as increased friction and normal forces. These intensified mechanical responses facilitate hardness elevation through densification effects, thereby improving wear resistance. This paper systematically investigates microstructural evolution and wear resistance enhancement mechanism of MGs during scratching.

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