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In situ observation of thermal expansion of tetragonal C11b phase in Zr2Cu(1-x)Pdx alloys

TitleIn situ observation of thermal expansion of tetragonal C11b phase in Zr2Cu(1-x)Pdx alloys
Publication TypeJournal Article
Year of Publication2010
AuthorsXu M, Ye YY, Morris JR, Sordelet DJ, Kramer MJ
Journal TitleIntermetallics
Volume18
Pages8-13
Date Published01/01
ISBN Number0966-9795
Accession NumberISI:000271489900002
Keywordsab-initio, anisotropy, crystal chemistry of intermetallics, crystallization behavior, devitrificati, diffraction, electronic structure of metals and alloys, metallic glasses, thermal stability, total-energy calculations, vegards law, wave basis-set, zr-pd
Abstract

The C11b phase crystalline structure (structure type MoSi2, space group 14/mmm) in the Zr2Cu(1-x)Pdx (x=0, 0.25, 0.5, 0.75 and 1) alloys was examined in situ using high temperature X-ray diffraction (HTXRD) and Rietveld refinement of the data obtained at a constant heating rate. While the cell volume increases with increasing Pd as expected by the larger atomic radii, the coefficients of thermal expansion (CFEs) do not follow a uniform trend. The bonding in the basal plane is more elastically rigid than along the c-axis for all compositions. The CFE is more anisotropic for Zr2Pd than for Zr2Cu, which is consistent with the first-principles calculations that illustrate the rigidity of c-axis relatively to a-axis to be the less for Zr2Pd. The CTE of the a-axis for Zr2Pd is in fact negative over the temperature range measured. (C) 2009 Elsevier Ltd. All rights reserved.
URL<Go to ISI>://000271489900002
DOI10.1016/J.Intermet.2009.05.016