NDLI: Ab initio molecular dynamics simulation of binary Ni$_{62.5}$Nb$_{37.5}$ bulk metallic glass: validation of the cluster-plus-glue-atom model

Content Provider	Springer Nature Link
Author	Tian, Hua Liu, Hong Zhang, Chong Zhao, Jijun Dong, Chuang Wen, Bin
Copyright Year	2012
Abstract	We have performed ab initio molecular dynamics simulation of Ni$_{62.5}$Nb$_{37.5}$ alloy at descending temperatures (from 1800 to 300 K) and discussed the evolution of short-range order with temperature. The pair-correlation functions, coordination numbers, and chemical compositions of the most abundant local clusters have been analyzed. We found that icosahedral short-range order exists in the liquid, undercooled, and amorphous states, and it becomes dominant in the amorphous states. Moreover, we demonstrated the existence of Ni-centered Ni$_{7}$Nb$_{6}$ icosahedral clusters as the major local structural unit in the Ni$_{62.5}$Nb$_{37.5}$ amorphous alloy. This finding agrees well with our previous “cluster-plus-glue-atom” model for the Ni–Nb bulk metallic glasses. The positions of the first peaks of Ni–Nb pair correlation functions are lower than the sum of the metallic radii of Ni and Nb, suggesting enhanced chemical bonding between Ni and Nb atoms in Ni$_{62.5}$Nb$_{37.5}$ alloy. Analysis of electronic structures further revealed that the Nb-to-Ni charge transfer is responsible for the enhanced Ni–Nb bonding.
Starting Page	7628
Ending Page	7634
Page Count	7
File Format	PDF
ISSN	00222461
Journal	Journal of Materials Science
Volume Number	47
Issue Number	21
e-ISSN	15734803
Language	English
Publisher	Springer US
Publisher Date	2012-02-23
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Characterization and Evaluation of Materials Crystallography Mechanics Materials Science Polymer Sciences Continuum Mechanics and Mechanics of Materials
Content Type	Text
Resource Type	Article
Subject	Ceramics and Composites Mechanics of Materials Mechanical Engineering Polymers and Plastics

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