TY - JOUR
T1 - Effects of Voigt diffraction peak profiles on the pair distribution function
AU - Beyer, Jonas
AU - Roth, Nikolaj
AU - Brummerstedt Iversen, Bo
PY - 2022/1
Y1 - 2022/1
N2 - Powder diffraction and pair distribution function (PDF) analysis are well established techniques for investigation of atomic configurations in crystalline materials, and the two are related by a Fourier transformation. In diffraction experiments, structural information, such as crystallite size and microstrain, is contained within the peak profile function of the diffraction peaks. However, the effects of the PXRD (powder X-ray diffraction) peak profile function on the PDF are not fully understood. Here, all the effects from a Voigt diffraction peak profile are solved analytically, and verified experimentally through a high-quality X-ray total scattering measurement on Ni powder. The Lorentzian contribution to the microstrain broadening is found to result in Voigt-shaped PDF peaks. Furthermore, it is demonstrated that an improper description of the Voigt shape during model refinement leads to overestimation of the atomic displacement parameter.
AB - Powder diffraction and pair distribution function (PDF) analysis are well established techniques for investigation of atomic configurations in crystalline materials, and the two are related by a Fourier transformation. In diffraction experiments, structural information, such as crystallite size and microstrain, is contained within the peak profile function of the diffraction peaks. However, the effects of the PXRD (powder X-ray diffraction) peak profile function on the PDF are not fully understood. Here, all the effects from a Voigt diffraction peak profile are solved analytically, and verified experimentally through a high-quality X-ray total scattering measurement on Ni powder. The Lorentzian contribution to the microstrain broadening is found to result in Voigt-shaped PDF peaks. Furthermore, it is demonstrated that an improper description of the Voigt shape during model refinement leads to overestimation of the atomic displacement parameter.
KW - pair distribution function
KW - peak profile
KW - size effects
KW - strain effects
KW - Voigt function
UR - http://www.scopus.com/inward/record.url?scp=85123036667&partnerID=8YFLogxK
U2 - 10.1107/S2053273321011840
DO - 10.1107/S2053273321011840
M3 - Journal article
C2 - 34967326
AN - SCOPUS:85123036667
VL - A78
SP - 10
EP - 20
JO - Acta Crystallographica Section A: Foundations and Advances
JF - Acta Crystallographica Section A: Foundations and Advances
IS - Part 1
ER -