A procedure is outlined that utilizes molecular dynamics and the Debye function to simulate the effects which realistic thermal motion has on a powder diffraction pattern. The cases of Cu and Al systems are considered. Modelling the resulting pattern with a standard Debye-Waller factor and a Chebyshev background is shown to not fully account for the apparent peak broadening due to thermal diffuse scattering. Use of this model led to a decrease in the determined particle size on the order of 2.5% at 300K.
Simulating the Temperature Effect on a Powder Diffraction Pattern with Molecular Dynamics
Beyerlein, Kenneth Roy;Leoni, Matteo;Scardi, Paolo
2011-01-01
Abstract
A procedure is outlined that utilizes molecular dynamics and the Debye function to simulate the effects which realistic thermal motion has on a powder diffraction pattern. The cases of Cu and Al systems are considered. Modelling the resulting pattern with a standard Debye-Waller factor and a Chebyshev background is shown to not fully account for the apparent peak broadening due to thermal diffuse scattering. Use of this model led to a decrease in the determined particle size on the order of 2.5% at 300K.File in questo prodotto:
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