Publication Date
2-4-2019
Department
Ames Laboratory; Physics and Astronomy
Campus Units
Ames Laboratory, Physics and Astronomy
OSTI ID+
1529912
Report Number
IS-J 9883
DOI
10.1088/1361-648X/aafd02
Journal Title
Journal of Physics: Condensed Matter
Volume Number
31
Issue Number
13
First Page
135701
Abstract
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 1013 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 ~4%) the sample can be vitrified at a cooling rate of 1012 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 be 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.
DOE Contract Number(s)
AC02-07CH11358
Language
en
Publisher
Iowa State University Digital Repository, Ames IA (United States)
