Simulating the Temperature Effect on a Powder Diffraction Pattern with Molecular Dynamics

Stringa bibliografica K.R. Beyerlein, M. Leoni, R.L. Snyder, M. Li, P. Scardi, "Simulating the Temperature Effect on a Powder Diffraction Pattern with Molecular Dynamics" in ZEITSCHRIFT FÜR KRISTALLOGRAPHIE PROCEEDINGS, v. 1, (2011), p. 43-48. - URL: http://www.oldenbourg-link.com/doi/abs/10.1524/zkpr.2011.0006 . - DOI: 10.1524/zkpr.2011.0006

Dettaglio

Breve descrizione dei contenuti: 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.