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Title: Theoretical prediction and experimental confirmation of devitrification pathways in the Zr 2Cu 1-xPd x Metallic Glass System

Abstract

Using a model amorphous alloy series, Zr{sub 2}Cu{sub 1-x}Pd{sub x} (x = 0, 0.25, 0.5, 0.75 and 1), we demonstrate that ab initio calculations can predict likely metastable phase formation during devitrification by comparing these with time-resolved X-ray scattering studies. All compositions share the same equilibrium C11{sub b} phase, yet they follow different devitrification pathways. Only x = 0.5 leads to a metastable C16 phase formation. This corresponds precisely to calculations showing the C16 phase is closest in energy to the stable C11{sub b} phase. The competition is shown to be dominated by electronic structure rather than size effects, with the favored composition for the C16 phase forming a pseudo-gap at the Fermi energy. All Pd-containing compounds devitrify first into a quasicrystalline phase. Zr{sub 2}Cu{sub 1-x}Pd{sub x} compounds based on the NiTi{sub 2} O{sub h}{sup 5} structure are higher in energy relative to the C16 and C11{sub b} structures for all compositions, and the calculations show no increase in stability with Pd concentration.

Authors:
 [1];  [2];  [1];  [3];  [1]
  1. ORNL
  2. Ames Laboratory and Iowa State University
  3. Iowa State University
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
932133
DOE Contract Number:
DE-AC05-00OR22725
Resource Type:
Journal Article
Resource Relation:
Journal Name: Acta Materialia; Journal Volume: 55
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ALLOYS; ELECTRONIC STRUCTURE; GLASS; SCATTERING; STABILITY; METALLIC GLASSES

Citation Formats

Xu, Min, Ye, Y. Y., Sordelet, Daniel J, Kramer, M. J., and Morris, James R. Theoretical prediction and experimental confirmation of devitrification pathways in the Zr2Cu1-xPdx Metallic Glass System. United States: N. p., 2007. Web.
Xu, Min, Ye, Y. Y., Sordelet, Daniel J, Kramer, M. J., & Morris, James R. Theoretical prediction and experimental confirmation of devitrification pathways in the Zr2Cu1-xPdx Metallic Glass System. United States.
Xu, Min, Ye, Y. Y., Sordelet, Daniel J, Kramer, M. J., and Morris, James R. Mon . "Theoretical prediction and experimental confirmation of devitrification pathways in the Zr2Cu1-xPdx Metallic Glass System". United States. doi:.
@article{osti_932133,
title = {Theoretical prediction and experimental confirmation of devitrification pathways in the Zr2Cu1-xPdx Metallic Glass System},
author = {Xu, Min and Ye, Y. Y. and Sordelet, Daniel J and Kramer, M. J. and Morris, James R},
abstractNote = {Using a model amorphous alloy series, Zr{sub 2}Cu{sub 1-x}Pd{sub x} (x = 0, 0.25, 0.5, 0.75 and 1), we demonstrate that ab initio calculations can predict likely metastable phase formation during devitrification by comparing these with time-resolved X-ray scattering studies. All compositions share the same equilibrium C11{sub b} phase, yet they follow different devitrification pathways. Only x = 0.5 leads to a metastable C16 phase formation. This corresponds precisely to calculations showing the C16 phase is closest in energy to the stable C11{sub b} phase. The competition is shown to be dominated by electronic structure rather than size effects, with the favored composition for the C16 phase forming a pseudo-gap at the Fermi energy. All Pd-containing compounds devitrify first into a quasicrystalline phase. Zr{sub 2}Cu{sub 1-x}Pd{sub x} compounds based on the NiTi{sub 2} O{sub h}{sup 5} structure are higher in energy relative to the C16 and C11{sub b} structures for all compositions, and the calculations show no increase in stability with Pd concentration.},
doi = {},
journal = {Acta Materialia},
number = ,
volume = 55,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}