title: Are Bragg Peaks Gaussian?
abstract: It is common practice to assume that Bragg scattering peaks have Gaussian shape. The Gaussian shape function is used to perform most instrumental smearing corrections. Using Monte Carlo ray tracing simulation, the resolution of a realistic small-angle neutron scattering (SANS) instrument is generated reliably. Including a single-crystal sample with large d-spacing, Bragg peaks are produced. Bragg peaks contain contributions from the resolution function and from spread in the sample structure. Results show that Bragg peaks are Gaussian in the resolution-limited condition (with negligible sample spread) while this is not the case when spread in the sample structure is non-negligible. When sample spread contributes, the exponentially modified Gaussian function is a better account of the Bragg peak shape. This function is characterized by a non-zero third moment (skewness) which makes Bragg peaks asymmetric for broad neutron wavelength spreads.
authors.affiliation: National Institute of Standards and Technology, Gaithersburg, MD 20899.
authors.forename: Boualem
authors.initials: B
authors.lastname: Hammouda
keywords: Bragg peaks; Gaussian function; McStas1; ray tracing simulation; resolution function; small-angle neutron scattering