Composition-dependent stability of the medium-range order responsible for metallic glass formation
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. 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.
- Authors:
-
- 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)
- Publication Date:
- Research Org.:
- Ames Laboratory (AMES), Ames, IA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1239834
- Alternate Identifier(s):
- OSTI ID: 1556277
- Report Number(s):
- IS-J 8912
Journal ID: ISSN 1359-6454; PII: S1359645414006521
- Grant/Contract Number:
- AC02-07CH11358
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Acta Materialia
- Additional Journal Information:
- Journal Volume: 81; Journal Issue: C; Journal ID: ISSN 1359-6454
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; metallic glass; medium-range order; genetic algorithm
Citation Formats
Zhang, Feng, Ji, Min, Fang, Xiao-Wei, Sun, Yang, Wang, Cai-Zhuang, Mendelev, Mikhail I., Kramer, M. J., Napolitano, Ralph E., and Ho, Kai-Ming. Composition-dependent stability of the medium-range order responsible for metallic glass formation. United States: N. p., 2014.
Web. doi:10.1016/j.actamat.2014.08.041.
Zhang, Feng, Ji, Min, Fang, Xiao-Wei, Sun, Yang, Wang, Cai-Zhuang, Mendelev, Mikhail I., Kramer, M. J., Napolitano, Ralph E., & Ho, Kai-Ming. Composition-dependent stability of the medium-range order responsible for metallic glass formation. United States. https://doi.org/10.1016/j.actamat.2014.08.041
Zhang, Feng, Ji, Min, Fang, Xiao-Wei, Sun, Yang, Wang, Cai-Zhuang, Mendelev, Mikhail I., Kramer, M. J., Napolitano, Ralph E., and Ho, Kai-Ming. Thu .
"Composition-dependent stability of the medium-range order responsible for metallic glass formation". United States. https://doi.org/10.1016/j.actamat.2014.08.041. https://www.osti.gov/servlets/purl/1239834.
@article{osti_1239834,
title = {Composition-dependent stability of the medium-range order responsible for metallic glass formation},
author = {Zhang, Feng and Ji, Min and Fang, Xiao-Wei and Sun, Yang and Wang, Cai-Zhuang and Mendelev, Mikhail I. and Kramer, M. J. and Napolitano, Ralph E. and Ho, Kai-Ming},
abstractNote = {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.},
doi = {10.1016/j.actamat.2014.08.041},
journal = {Acta Materialia},
number = C,
volume = 81,
place = {United States},
year = {Thu Sep 18 00:00:00 EDT 2014},
month = {Thu Sep 18 00:00:00 EDT 2014}
}
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