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Title: Formation and atomic configuration of binary metallic glasses studied by ion beam mixing and molecular dynamics simulation

Abstract

Metallic glasses are obtained in an immiscible Ag-Nb system with overall composition ranging from 25 to 90 at. % of Nb by ion beam mixing. Interestingly, the diffraction analysis shows that the formed Nb-rich metallic glass features are two distinct atomic configurations. In atomistic modeling, an n-body Ag-Nb potential is derived, under the assistance of ab initio calculation, and then applied in molecular dynamics simulations. An atomic configuration is discovered, i.e., an icositetrahedral ordering, and as well as an icosahedral ordering observed in the Ag-Nb metallic glasses and in some previously reported systems. Simulations confirm that the two dominate local atomic packing units are formed through a structural phase transition from the Nb-based bcc and fcc solid solutions, respectively, suggesting a concept of structural heredity that the crystalline structure of the constituent metals play a decisive role in determining the atomic structure of the resultant metallic glasses.

Authors:
; ; ; ;  [1]
  1. Advanced Materials Laboratory, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China)
Publication Date:
OSTI Identifier:
20979451
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 101; Journal Issue: 12; Other Information: DOI: 10.1063/1.2748675; (c) 2007 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; BCC LATTICES; DIFFRACTION; FCC LATTICES; ION BEAMS; METALLIC GLASSES; MOLECULAR DYNAMICS METHOD; NIOBIUM ALLOYS; PHASE TRANSFORMATIONS; SILVER ALLOYS; SIMULATION; SOLID SOLUTIONS

Citation Formats

Tai, K P, Gao, N, Dai, X D, Li, J H, and Liu, B X. Formation and atomic configuration of binary metallic glasses studied by ion beam mixing and molecular dynamics simulation. United States: N. p., 2007. Web. doi:10.1063/1.2748675.
Tai, K P, Gao, N, Dai, X D, Li, J H, & Liu, B X. Formation and atomic configuration of binary metallic glasses studied by ion beam mixing and molecular dynamics simulation. United States. https://doi.org/10.1063/1.2748675
Tai, K P, Gao, N, Dai, X D, Li, J H, and Liu, B X. 2007. "Formation and atomic configuration of binary metallic glasses studied by ion beam mixing and molecular dynamics simulation". United States. https://doi.org/10.1063/1.2748675.
@article{osti_20979451,
title = {Formation and atomic configuration of binary metallic glasses studied by ion beam mixing and molecular dynamics simulation},
author = {Tai, K P and Gao, N and Dai, X D and Li, J H and Liu, B X},
abstractNote = {Metallic glasses are obtained in an immiscible Ag-Nb system with overall composition ranging from 25 to 90 at. % of Nb by ion beam mixing. Interestingly, the diffraction analysis shows that the formed Nb-rich metallic glass features are two distinct atomic configurations. In atomistic modeling, an n-body Ag-Nb potential is derived, under the assistance of ab initio calculation, and then applied in molecular dynamics simulations. An atomic configuration is discovered, i.e., an icositetrahedral ordering, and as well as an icosahedral ordering observed in the Ag-Nb metallic glasses and in some previously reported systems. Simulations confirm that the two dominate local atomic packing units are formed through a structural phase transition from the Nb-based bcc and fcc solid solutions, respectively, suggesting a concept of structural heredity that the crystalline structure of the constituent metals play a decisive role in determining the atomic structure of the resultant metallic glasses.},
doi = {10.1063/1.2748675},
url = {https://www.osti.gov/biblio/20979451}, journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 12,
volume = 101,
place = {United States},
year = {Fri Jun 15 00:00:00 EDT 2007},
month = {Fri Jun 15 00:00:00 EDT 2007}
}