Composition-dependent stability of the medium-range order responsible for metallic glass formation

Zhang, Feng; Ji, Min; Fang, Xiao-Wei; Sun, Yang; Wang, Cai-Zhuang; Mendelev, Mikhail I.; Kramer, M. J.; Napolitano, Ralph E.; Ho, Kai-Ming

doi:10.1016/j.actamat.2014.08.041

Title: Composition-dependent stability of the medium-range order responsible for metallic glass formation

Journal Article · Thu Sep 18 00:00:00 EDT 2014 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2014.08.041· OSTI ID:1239834

Zhang, Feng ^[1]; Ji, Min ^[1]; Fang, Xiao-Wei ^[2]; Sun, Yang ^[1]; Wang, Cai-Zhuang ^[1]; Mendelev, Mikhail I. ^[3]; Kramer, M. J. ^[1]; Napolitano, Ralph E. ^[1]; Ho, Kai-Ming ^[1]

Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States); Univ. of Science and Technology, Hefei (Republic of China)
Ames Lab., Ames, IA (United States)

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. Furthermore, 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. These 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.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1239834

Alternate ID(s):: OSTI ID: 1556277

Report Number(s):: IS-J 8912; PII: S1359645414006521

Journal Information:: Acta Materialia, Vol. 81, Issue C; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 16 works

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