Experimental proof on an anisotropic anharmonic DEBYE‐WALLER factor for silver

Vega, H.; Försterling, G.; Kleinstück, K.

doi:10.1002/crat.19800150713

Cited by 2 publications

(2 citation statements)

References 16 publications

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“…Even within this uncertainty, however, the value from IFEFFIT is significantly reduced from several literature values, which have been aggregated by Butt et al to be 0.173(2) Å [54]. The sources of this data are primarily x-ray powder diffraction experiments [56][57][58][59][60], corrected via a theoretical model of thermal diffuse scattering [60]. The source of this discrepancy may be elucidated from our analysis using the new FDMX package in the following section.…”

Section: Feff8 Analysismentioning

confidence: 99%

Structure determination from XAFS using high-accuracy measurements of x-ray mass attenuation coefficients of silver, 11 keV–28 keV, and development of an all-energies approach to local dynamical analysis of bond length, revealing variation of effective thermal contributions across the XAFS spectrum

Tantau

Chantler

Bourke

et al. 2015

J. Phys.: Condens. Matter

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We use the x-ray extended range technique (XERT) to experimentally determine the mass attenuation coefficient of silver in the x-ray energy range 11 kev-28 kev including the silver K absorption edge. The results are accurate to better than 0.1%, permitting critical tests of atomic and solid state theory. This is one of the most accurate demonstrations of cross-platform accuracy in synchrotron studies thus far. We derive the mass absorption coefficients and the imaginary component of the form factor over this range. We apply conventional XAFS analytic techniques, extended to include error propagation and uncertainty, yielding bond lengths accurate to approximately 0.24% and thermal Debye-Waller parameters accurate to 30%. We then introduce the FDMX technique for accurate analysis of such data across the full XAFS spectrum, built on full-potential theory, yielding a bond length accuracy of order 0.1% and the demonstration that a single Debye parameter is inadequate and inconsistent across the XAFS range. Two effective Debye-Waller parameters are determined: a high-energy value based on the highly-correlated motion of bonded atoms (σ(DW) = 0.1413(21) Å), and an uncorrelated bulk value (σ(DW) = 0.1766(9) Å) in good agreement with that derived from (room-temperature) crystallography.

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Section: Feff8 Analysismentioning

confidence: 99%

Structure determination from XAFS using high-accuracy measurements of x-ray mass attenuation coefficients of silver, 11 keV–28 keV, and development of an all-energies approach to local dynamical analysis of bond length, revealing variation of effective thermal contributions across the XAFS spectrum

Tantau

Chantler

Bourke

et al. 2015

J. Phys.: Condens. Matter

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“…X-ray diffraction measurements provide an accurate method of determining the thermal parameters. However, in the case of silver, there are considerable differences between the thermal parameters determined by the X-ray powder diffraction technique reported by various authors (Vega, Forsterling & Kleinstuck, 1980;Pathak & Shah, 1979;Sedivy & Sichova, 1967;Alexopoulos, Boskovitis, Mourikis & Roilos, 1965;Simerska, 1961;Haworth, 1960;Spreadbrough & Christian, 1959). For tantalum, the only reported data are those of Behr, Keppler, Steyrer, Metzger & Peisl (1983).…”

Section: Introductionmentioning

confidence: 95%

Neutron diffraction investigations of thermal atomic displacements in Ta and Ag

Bashir¹,

Khan²,

Khan³

et al. 1994

J Appl Cryst

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The neutron powder diffraction technique has been used to determine the atomic thermal displacements in Ag and Ta at room temperature. The data were analyzed by the Rietveld profile refinement procedure. The thermal parameters obtained were corrected for the contributions of absorption and thermal diffuse scattering. The Debye–Waller factors were 0.31 (1) and 0.84 (2) Å2 for tantalum and silver, respectively. The thermal parameters were also determined from the conventional independent integrated intensities. The atomic thermal displacements derived by the two methods do not differ significantly.

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Experimental proof on an anisotropic anharmonic DEBYE‐WALLER factor for silver

Cited by 2 publications

References 16 publications

Neutron diffraction investigations of thermal atomic displacements in Ta and Ag

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