Publication Date
10-17-2017
Department
Ames Laboratory; Physics and Astronomy
Campus Units
Physics and Astronomy, Ames Laboratory
OSTI ID+
1415792
Report Number
IS-J 9517
DOI
10.1039/C7CP05976K
Journal Title
Physical Chemistry Chemical Physics
Volume Number
19
First Page
30429
Last Page
30438
Abstract
The marginal glass-forming ability (GFA) of a binary Ni–Zr system is an issue to be explained considering numerous bulk metallic glasses (BMGs) found in a Cu–Zr system. Using molecular dynamics, the structures and dynamics of Ni50Zr50metallic liquid and glass are investigated at the atomistic level. To achieve a well-relaxed glassy sample, a sub-Tgannealing method is applied and the final sample is closer to the experiments than the models prepared by continuous cooling. With the state-of-the-art structural analysis tools such as cluster alignment and pair-wise alignment methods, two glass-forming motifs with some mixed traits of a metastable B2 crystalline phase and a crystalline Ni-centered B33 motif are found to be dominant in the undercooled liquid and glass samples. A new chemical order characterization on each short-range order (SRO) structure is accomplished based on the cluster alignment method. The significant amount of the crystalline motif and the few icosahedra in the glassy sample deteriorate the GFA.
Language
en
Department of Energy Subject Categories
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Publisher
Iowa State University Digital Repository, Ames IA (United States)
