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Composition-dependent stability of the medium-range order responsible for metallic glass formation
Acta Materialia
  • Feng Zhang, Iowa State University and Ames Laboratory
  • Min Ji, Iowa State University and Ames Laboratory
  • Xiao-Wei Fang, Iowa State University, Ames Laboratory, and University of Science and Technology of China
  • Yang Sun, Iowa State University and Ames Laboratory
  • Cai-Zhuang Wang, Iowa State University and Ames Laboratory
  • Mikhail I. Mendelev, Ames Laboratory
  • Matthew J. Kramer, Iowa State University and Ames Laboratory
  • Ralph E. Napolitano, Iowa State University and Ames Laboratory
  • Kai-Ming Ho, Iowa State University and Ames Laboratory
Document Type
Article
Publication Version
Accepted Manuscript
Publication Date
12-1-2014
DOI
10.1016/j.actamat.2014.08.041
Abstract

The competition between the characteristic medium-range order corresponding to amorphous alloys and that in ordered crystalline phases is central to phase selection and morphology evolution under various processing conditions. We examine the stability of a model glass system, Cu–Zr, by comparing the energetics of various medium-range structural motifs over a wide range of compositions using first-principles calculations. We focus specifically on motifs that represent possible building blocks for competing glassy and crystalline phases, and we employ a genetic algorithm to efficiently identify the energetically favored decorations of each motif for specific compositions. Our results show that a Bergman-type motif with crystallization-resisting icosahedral symmetry is energetically most favorable in the composition range 0.63 < xCu < 0.68, and is the underlying motif for one of the three optimal glass-forming ranges observed experimentally for this binary system (Li et al., 2008). This work establishes an energy-based methodology to evaluate specific medium-range structural motifs which compete with stable crystalline nuclei in deeply undercooled liquids.

Comments

This is a manuscript of an article published as Zhang, Feng, Min Ji, Xiao-Wei Fang, Yang Sun, Cai-Zhuang Wang, Mikhail I. Mendelev, M. J. Kramer, Ralph E. Napolitano, and Kai-Ming Ho. "Composition-dependent stability of the medium-range order responsible for metallic glass formation." Acta Materialia 81 (2014): 337-344. DOI: 10.1016/j.actamat.2014.08.041. Posted with permission.

Creative Commons License
Creative Commons Attribution-Noncommercial-No Derivative Works 4.0
Copyright Owner
Acta Materialia Inc.
Language
en
File Format
application/pdf
Citation Information
Feng Zhang, Min Ji, Xiao-Wei Fang, Yang Sun, et al.. "Composition-dependent stability of the medium-range order responsible for metallic glass formation" Acta Materialia Vol. 81 (2014) p. 337 - 344
Available at: http://works.bepress.com/ralph_napolitano/28/