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Local structure orders and glass forming ability of Ni-Nb liquids

TitleLocal structure orders and glass forming ability of Ni-Nb liquids
Publication TypeJournal Article
Year of Publication2018
AuthorsWen, TQ, Zhang, Y, Wang, CZ, Wang, N, Ho, KM, Kramer, MJ
Date Published07
Type of ArticleArticle
ISBN Number0966-9795
Accession NumberWOS:000435053700016
KeywordsAb-initio calculation and molecular dynamics, alloys, bulk metallic glasses, chemistry, Glass forming ability, Local structure and chemical, Materials Science, metallic glasses, Metallurgical Engineering, molecular-dynamics, ni62nb38, orders, packings, simulation, strength, symmetry

ter Alignment method was used to identify the dominant local structure motifs. It is found that distorted and perfect icosahedral clusters are the most popular motifs around Ni atoms, while Z14, Z15, and Z16 Frank Kasper polyhedra are dominant around Nb atoms. Among the three compositions, the eutectic composition (Ni59.5Nb40.5) has the largest population of these dominant motifs and the highest degree of five-fold local symmetry. Chemical order in the distorted icosahedral motif is studied and the occupation probability of Nb in the distorted region is found to be much different from other sites. The network formed by distorted and perfect icosahedral clusters and that by the interconnection of the perfect icosahedra, Z14, Z15, and Z16 motifs are the strongest at the eutectic composition. The high percentage of perfect and distorted icosahedral clusters and their strong network structures in this system (especially around the eutectic composition) correlate well with the excellent glass forming ability in this system.

Custom 1

Structures and Dynamics

Custom 2

Exploratory Theory

Short TitleIntermetallics