<i>BornAgain</i>: software for simulating and fitting grazing-incidence small-angle scattering

Pospelov, Gennady; Herck, Walter Van; Burle, Jan; Loaiza, Juan; Durniak, C.; Fisher, Jonathan; Ganeva, Marina; Yurov, Dmitry; Wuttke, Joachim

doi:10.1107/s1600576719016789

Cited by 83 publications

(90 citation statements)

References 81 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Larger values are characteristic for smooth interfaces while smaller values occur for rough surfaces. More details on this parameter can be found elsewhere (Pospelov et al, 2020;Chow, 2000). The lateral correlation length of the Si/D 2 O interface roughness was set to 570 nm.…”

Section: Peg Microgel Sample and Modelmentioning

confidence: 99%

See 1 more Smart Citation

Understanding near-surface polymer dynamics by a combination of grazing-incidence neutron scattering and virtual experiments

Kyrey¹,

Ganeva²,

Witte³

et al. 2021

J Appl Cryst

Self Cite

View full text Add to dashboard Cite

Neutron spin-echo spectroscopy is a unique experimental method for the investigation of polymer dynamics. The combination of neutron spin-echo spectroscopy with grazing-incidence geometry (GINSES) opens the possibility to probe the dynamics of soft-matter materials in the vicinity of the solid substrate in the time range up to 100 ns. However, the usage of the GINSES technique has some peculiarities and, due to the novelty of the method and complexity of the scattering geometry, difficulties in further data analysis occur. The current work discusses how virtual experiments within the distorted-wave Born approximation using the BornAgain software can improve GINSES data treatment and aid the understanding of polymer dynamics in the vicinity of the solid surface. With two examples, poly(N-isopropyl acrylamide) brushes and poly(ethylene glycol) microgels on Si surfaces, the simulation as well as the application of the simulation to the GINSES data analysis are presented. The approach allowed a deeper insight to be gained of the background effect and scattering contribution of different layers.

show abstract

Section: Peg Microgel Sample and Modelmentioning

confidence: 99%

“…In the present paper we address the challenges by means of simulation performed with the BornAgain software package (Pospelov et al, 2020). This allows for simultaneous consideration of the structural features of the system of interest as well as instrumental characteristics (e.g.…”

Section: Introductionmentioning

confidence: 99%

Understanding near-surface polymer dynamics by a combination of grazing-incidence neutron scattering and virtual experiments

Kyrey¹,

Ganeva²,

Witte³

et al. 2021

J Appl Cryst

Self Cite

View full text Add to dashboard Cite

show abstract

“…(q ? ) can be reduced to a sum over the vertices, as was initially shown for faceted crystals by von Laue (1936) and used nowadays to calculate the form factors of nanoparticles (Vartanyants et al, 2008;Renaud et al, 2009;Pospelov et al, 2020). Specifically, von Laue (1936) proposed to reduce, using the Gauss theorem, the volume integral (1) to the integrals over the facets; application of the Gauss theorem to these area integrals reduces them to integrals over the edges, which, in turn, can be taken by parts and expressed through the coordinates of the vertices.…”

Section: Calculation Of the Scattering Intensity 41 Scattering Amplmentioning

confidence: 99%

Small-angle X-ray scattering from GaN nanowires on Si(111): facet truncation rods, facet roughness and Porod's law

Kaganer

Konovalov

Fernández-Garrido

2021

Acta Crystallogr A Found Adv

View full text Add to dashboard Cite

Small-angle X-ray scattering from GaN nanowires grown on Si(111) is measured in the grazing-incidence geometry and modelled by means of a Monte Carlo simulation that takes into account the orientational distribution of the faceted nanowires and the roughness of their side facets. It is found that the scattering intensity at large wavevectors does not follow Porod's law I(q) ∝ q −4. The intensity depends on the orientation of the side facets with respect to the incident X-ray beam. It is maximum when the scattering vector is directed along a facet normal, reminiscent of surface truncation rod scattering. At large wavevectors q, the scattering intensity is reduced by surface roughness. A root-mean-square roughness of 0.9 nm, which is the height of just 3–4 atomic steps per micrometre-long facet, already gives rise to a strong intensity reduction.

show abstract

“…While support for high-symmetry structures is very good across many SAS software packages (Breßler et al, 2015;Lazzari, 2002;Burle et al, 2016;Pospelov et al, 2020;Ilavsky & Jemian, 2009;Babonneau, 2010), real structures often have lower symmetry so their intensities are in some cases computed with much slower numerical integration routines (e.g. ellipsoids in some packages); in other cases such solutions are not widely available (e.g.…”

Section: Introductionmentioning

confidence: 99%

Generalizing small-angle scattering form factors with linear transformations

Thompson

2020

J Appl Cryst

View full text Add to dashboard Cite

Nanostructure characterization using small-angle scattering is often performed by iteratively fitting a scattering model to experimental data. These scattering models are usually derived in part from the form factors of the expected shapes of the particles. Most small-angle-scattering pattern-fitting software is well equipped with form factor libraries for high-symmetry models, yet there is more limited support for distortions to these ideals that are more typically found in nature. Here, a means of generalizing high-symmetry form factors to these lower-symmetry cases via linear transformations is introduced, significantly expanding the range of form factors available to researchers. These linear transformations are composed of a series of scaling, shear, rotation and inversion operations, enabling particle distortions to be understood in a straightforward and intuitive way. This approach is expected to be especially useful for in situ studies of nanostructure growth where anisotropic structures change continuously and large data sets must be analysed.

show abstract

BornAgain: software for simulating and fitting grazing-incidence small-angle scattering

Cited by 83 publications

References 81 publications

Understanding near-surface polymer dynamics by a combination of grazing-incidence neutron scattering and virtual experiments

Understanding near-surface polymer dynamics by a combination of grazing-incidence neutron scattering and virtual experiments

Small-angle X-ray scattering from GaN nanowires on Si(111): facet truncation rods, facet roughness and Porod's law

Generalizing small-angle scattering form factors with linear transformations

Contact Info

Product

Resources

About