Effects of Si solute on the glass formation and atomic structure of Pd liquid

ZJ Yang and L Tang and TQ Wen and KM Ho and CZ Wang, JOURNAL OF PHYSICS- CONDENSED MATTER, 31, 135701 (2019).

DOI: 10.1088/1361-648X/aafd02

Molecular dynamics simulations were performed to study the effects of Si solute on the glass formation and crystallization of Pd liquid. Pure Pd samples prepared by a quenching process with a cooling rate of 10(13) K s(-1) can be in an amorphous state but the structural analysis indicates there is nearly no glass-forming motif in the sample. However, doping a small amount of Si (Si concentration similar to 4%) the sample can be vitrified at a cooling rate of 10(12) K s(-1). The glass-forming motifs such as Pd-centered Z13, Si-centered Z9-like and mixed-ICO-cube clusters with five-fold local symmetry are found to he the dominant short-range orders in the glassy samples. With the increasing of the Si-doping concentration, these glass-forming motifs tend to aggregate and connect with each other forming a network structure. Our calculated results revealed that Si solutes in liquid Pd can significantly enhance the glass-forming ability.

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