Determination of physically based pseudo-Voigt powder diffraction profile terms from the fundamental parameters approach

Denney, Jonathan J.; Mattei, Gerard S.; Mendenhall, Marcus H.; Cline, James P.; Khalifah, Peter G.; Toby, Brian H.

doi:10.1107/s1600576722001169

Cited by 3 publications

(1 citation statement)

References 30 publications

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“…The importance of using this approach (by including the IRF) is that a maximum of four TCH parameters, I G , Y, U and X, are sufficient for determining the sample-related isotropic peak profile contributions, and this has been followed extensively in the literature (Thompson et al, 1987;Rodrı ´guez-Carvajal & Roisnel, 2004;Kaduk & Reid, 2011;Bhakar et al, 2017Bhakar et al, , 2021Denney et al, 2022).…”

Section: Peak Shape Analysis Methodologiesmentioning

confidence: 99%

Significance of diffraction peak shapes in determining crystallite size distribution: a peak shape analysis procedure for pseudo-Voigt profiles and its application

Bhakar,

Taxak,

Rai

2023

J Appl Cryst

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The width (or breadth) and shape of a diffraction peak are two important characteristics to describe a peak profile. These features are directly associated with the microstructural (size and strain) properties of a material. It is important to separate the contributions of crystallite size and microstrain from the diffraction peak profiles in order to establish their correlation with the physical properties of the sample. While procedures to deconvolve the widths of a diffraction peak profile are extensively documented in the literature, the shape part of the peak profile is usually ignored. In the present work an approach for a quantitative estimation of the peak shape contribution made by crystallite size is discussed to complement the information available via the existing breadth-based methods (BBMs). A relationship between the shape of a diffraction peak profile and the crystallite size distribution for a nanomaterial is presented, which was not hitherto available in the literature. It is shown that the commonly observed difference between crystallite sizes obtained using the Scherrer equation considering two different definitions of peak width, i.e. full width at half-maximum and integral breadth, is also associated with this peak shape parameter. Thus, knowledge of the peak shape has a vital role in microstructural understanding. Therefore, in this work a procedure to isolate the shape part of a diffraction peak profile is described in connection with the existing BBMs used for microstructural analysis. This study further aims to utilize the information on these peak shapes to provide comprehensive details of the effect of crystallite size by considering a log-normal distribution to complement the BBMs. Applications of this approach are shown using several worked examples of practical situations from the literature.

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Section: Peak Shape Analysis Methodologiesmentioning

confidence: 99%

Significance of diffraction peak shapes in determining crystallite size distribution: a peak shape analysis procedure for pseudo-Voigt profiles and its application

Bhakar,

Taxak,

Rai

2023

J Appl Cryst

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Enhanced corrosion resistance, antibacterial and biological properties of sol-gel derived Ti-rGO-HAp nanocomposites

Sirajunisha

Balakrishnan

Sakthivel

et al. 2023

Chemical Physics Impact

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An elementary method to generate asymmetric profiles and some applications in X-ray diffraction analysis

Gutierrez,

Wiessner

2024

Powder Diffr.

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We present a versatile method to generate asymmetric profiles and use it to create Gaussian-like, Cauchy-like, and Pseudo-Voigt-like profiles in terms of elementary functions. Furthermore, this method guarantees that the position and magnitude of the global maximum are independent of the asymmetry parameter, which substantially facilitates the convergence of an optimizer when fitting the peaks to real data. This investigation shows that the method developed here exhibits favorable practical properties and is particularly well suited for various applications where asymmetric peak profiles are observed. For example, in X-ray diffraction (XRD) measurements, the use of asymmetric profiles is essential for obtaining accurate outcomes. This is because diffractometers can introduce asymmetry into the diffraction peaks due to factors such as axial divergence in the beam path. By taking this asymmetry into account during the modeling process, the resulting data obtained can be corrected for instrumental effects. The results of the study show that the evaluation of XRD using nearly defect-free LaB6 allows a precise characterization of the peak broadening caused by the diffractometer itself. Additional size-strain effects of ZnO are determined by considering the asymmetric peak profile of the diffractometer.

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Determination of physically based pseudo-Voigt powder diffraction profile terms from the fundamental parameters approach

Cited by 3 publications

References 30 publications

Significance of diffraction peak shapes in determining crystallite size distribution: a peak shape analysis procedure for pseudo-Voigt profiles and its application

Significance of diffraction peak shapes in determining crystallite size distribution: a peak shape analysis procedure for pseudo-Voigt profiles and its application

Enhanced corrosion resistance, antibacterial and biological properties of sol-gel derived Ti-rGO-HAp nanocomposites

An elementary method to generate asymmetric profiles and some applications in X-ray diffraction analysis

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