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Title:
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Pressure effects in DebyeWaller factors and in EXAFS |
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Author:
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Van Hung, N.; Hung, V.V.; Hieu, H.K.; Frahm, R.R.
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Abstract:
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Anharmonic correlated Einstein model (ACEM) and statistical moment method (SMM) have been
developed to derive analytical expressions for pressure dependence of the lattice bond length, effective
spring constant, correlated Einstein frequency and temperature, DebyeWaller factors (DWF) or second
cumulant, first and third cumulants in Extended X-ray Absorption Fine Structure (EXAFS) at a given
temperature. Numerical results for pressure-dependent DWF of Kr and Cu agree well with experiment and
other theoretical values. Simulated EXAFS of Cu and its Fourier transform magnitude using our calculated
pressure-induced change in the 1st shell are found to be in a reasonable agreement with those using X-ray
diffraction (XRD) experimental results. ?? 2010 Elsevier B.V. All rights reserved. |
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URI:
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http://tainguyenso.vnu.edu.vn/jspui/handle/123456789/6563
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Date:
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2011 |