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Title: Total-scattering pair-distribution function analysis of zinc from high-energy synchrotron data

Abstract

The crystal structure of zinc metal deviates from the ideal hexagonal close packing structure by a significantly increased axial ratio (c/a). The local atomic structure of zinc metal is investigated using the total scattering atomic pair distribution function (PDF) analysis based on X-ray powder diffraction data collected at ambient conditions. The X-ray total scattering PDF analysis confirms that the crystal structure of zinc can be described in terms of wurtzite structure, but with an anomalously atomic displacement parameters U33, indicating a significant displacement disorder along the c-axis. For the long r-range PDF refinements, the thermal motion of zinc shows a notable anisotropy as expressed by the ratio U33/U11 of 2.5 at ambient conditions. This average distortion level along the c-axis, was not reflected locally for the features below 5.0 Å as it fits the high r region. Based on PDF refinements over different r-ranges, we measure an interesting increase of the U33 value with decreasing the r-range of the refinement. Finally, this suggests that the local structure features in zinc metal differ from the average structure ones.

Authors:
ORCiD logo [1];  [1];  [1];  [2]
  1. Univ. of Jordan, Amman (Jordan)
  2. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; University of Jordan (UJ)
OSTI Identifier:
1617669
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Modern Physics Letters B
Additional Journal Information:
Journal Volume: 33; Journal Issue: 33; Journal ID: ISSN 0217-9849
Publisher:
World Scientific Publishing
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; atomic pair distribution function; non-ideal hcp; total scattering; x-ray diffraction; zing; local distortions

Citation Formats

Masadeh, Ahmad S., Shatnawi, Moneeb T. M., Adawi, Ghosoun, and Ren, Yang. Total-scattering pair-distribution function analysis of zinc from high-energy synchrotron data. United States: N. p., 2019. Web. doi:10.1142/S0217984919504104.
Masadeh, Ahmad S., Shatnawi, Moneeb T. M., Adawi, Ghosoun, & Ren, Yang. Total-scattering pair-distribution function analysis of zinc from high-energy synchrotron data. United States. https://doi.org/10.1142/S0217984919504104
Masadeh, Ahmad S., Shatnawi, Moneeb T. M., Adawi, Ghosoun, and Ren, Yang. Tue . "Total-scattering pair-distribution function analysis of zinc from high-energy synchrotron data". United States. https://doi.org/10.1142/S0217984919504104. https://www.osti.gov/servlets/purl/1617669.
@article{osti_1617669,
title = {Total-scattering pair-distribution function analysis of zinc from high-energy synchrotron data},
author = {Masadeh, Ahmad S. and Shatnawi, Moneeb T. M. and Adawi, Ghosoun and Ren, Yang},
abstractNote = {The crystal structure of zinc metal deviates from the ideal hexagonal close packing structure by a significantly increased axial ratio (c/a). The local atomic structure of zinc metal is investigated using the total scattering atomic pair distribution function (PDF) analysis based on X-ray powder diffraction data collected at ambient conditions. The X-ray total scattering PDF analysis confirms that the crystal structure of zinc can be described in terms of wurtzite structure, but with an anomalously atomic displacement parameters U33, indicating a significant displacement disorder along the c-axis. For the long r-range PDF refinements, the thermal motion of zinc shows a notable anisotropy as expressed by the ratio U33/U11 of 2.5 at ambient conditions. This average distortion level along the c-axis, was not reflected locally for the features below 5.0 Å as it fits the high r region. Based on PDF refinements over different r-ranges, we measure an interesting increase of the U33 value with decreasing the r-range of the refinement. Finally, this suggests that the local structure features in zinc metal differ from the average structure ones.},
doi = {10.1142/S0217984919504104},
journal = {Modern Physics Letters B},
number = 33,
volume = 33,
place = {United States},
year = {2019},
month = {10}
}

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Figures / Tables:

FIG. 1 FIG. 1: Two dimensional contour plot from the Image Plate Detector. The XRD data are from zink powder measured at ambient conditions. The concentric circles represent intersections of different colors with the area detector (Debye-Scherrer rings).

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