View in EDS

DensEst: an automated empirical potential-based means of determining the densities of disordered materials from total scattering data.

Saved in:
Bibliographic Details
Title: DensEst: an automated empirical potential-based means of determining the densities of disordered materials from total scattering data.
Authors: Daramola, Ayobami D1 (AUTHOR) adaramo2@ed.ac.uk, Parekh, Marissa N H1 (AUTHOR), Loveday, John S1 (AUTHOR), Proctor, John E2 (AUTHOR) j.e.proctor@salford.ac.uk, Ackland, Graeme J1 (AUTHOR) gjackland@ed.ac.uk, Pruteanu, Ciprian G1 (AUTHOR) cip.pruteanu@ed.ac.uk
Source: Nanotechnology. 2026, Vol. 37 Issue 9, p1-18. 18p.
Subjects: Density, Radial distribution function, Multiple scattering (Physics), Fourier transforms, Amorphous substances
Abstract: We investigate the fundamental limits of using total-scattering measurements to simultaneously determine the atomic number density (ρ) and pair distribution function (g (r)) of disordered materials. Building on rigorous Fourier-transform relationships between the structure factor S (Q) and g (r), we first show analytically that even infinitely precise, noise-free S (Q) data-spanning an unbounded Q- range-cannot uniquely specify both ρ and g (r). This non-uniqueness arises from phase information loss, finite-dimensional projections inherent in one-dimensional pair distributions, and the mathematical insensitivity of S (Q) to coordinated rescaling of density and radial distances. In addition, we highlight practical problems arising from mathematical methods aimed at extracting ρ via Fourier transform of data. Direct calculation from integrating g (r) − 1 (Yarnell method) converges badly for high density because of long-range structure in g (r), and at low density because of a bias coming from the central atom in g (r). Indirect calculation from the slope of f ⋅ [ g (r) − 1 ] (Eggert method) depends sensitively on having good quality high- Q data. To address these ambiguities, we introduce a density-sweep protocol using the empirical potential structure refinement (EPSR) within the ab initio augmented structure solving engine framework. By systematically varying trial densities around target values ( ± 5 % – 50 % ) and evaluating both the internal EPSR R -factor and an external R -factor based on final F (Q), one can identify a clear minimum bracketing the true ρ without reliance on external equations of state or arbitrary fitting ranges. We showcase the effectiveness of the method by application to supercritical krypton at multiple pressures, liquid D2O at 298 K and amorphous silica and reliably recover known densities within ± 5 % . [ABSTRACT FROM AUTHOR]
Copyright of Nanotechnology is the property of IOP Publishing and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
FullText Text:
  Availability: 0
Header DbId: egs
DbLabel: Engineering Source
An: 192160329
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: DensEst: an automated empirical potential-based means of determining the densities of disordered materials from total scattering data.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Daramola%2C+Ayobami+D%22">Daramola, Ayobami D</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> adaramo2@ed.ac.uk</i><br /><searchLink fieldCode="AR" term="%22Parekh%2C+Marissa+N+H%22">Parekh, Marissa N H</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Loveday%2C+John+S%22">Loveday, John S</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Proctor%2C+John+E%22">Proctor, John E</searchLink><relatesTo>2</relatesTo> (AUTHOR)<i> j.e.proctor@salford.ac.uk</i><br /><searchLink fieldCode="AR" term="%22Ackland%2C+Graeme+J%22">Ackland, Graeme J</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> gjackland@ed.ac.uk</i><br /><searchLink fieldCode="AR" term="%22Pruteanu%2C+Ciprian+G%22">Pruteanu, Ciprian G</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> cip.pruteanu@ed.ac.uk</i>
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <searchLink fieldCode="JN" term="%22Nanotechnology%22">Nanotechnology</searchLink>. 2026, Vol. 37 Issue 9, p1-18. 18p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Density%22">Density</searchLink><br /><searchLink fieldCode="DE" term="%22Radial+distribution+function%22">Radial distribution function</searchLink><br /><searchLink fieldCode="DE" term="%22Multiple+scattering+%28Physics%29%22">Multiple scattering (Physics)</searchLink><br /><searchLink fieldCode="DE" term="%22Fourier+transforms%22">Fourier transforms</searchLink><br /><searchLink fieldCode="DE" term="%22Amorphous+substances%22">Amorphous substances</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: We investigate the fundamental limits of using total-scattering measurements to simultaneously determine the atomic number density (ρ) and pair distribution function (g (r)) of disordered materials. Building on rigorous Fourier-transform relationships between the structure factor S (Q) and g (r), we first show analytically that even infinitely precise, noise-free S (Q) data-spanning an unbounded Q- range-cannot uniquely specify both ρ and g (r). This non-uniqueness arises from phase information loss, finite-dimensional projections inherent in one-dimensional pair distributions, and the mathematical insensitivity of S (Q) to coordinated rescaling of density and radial distances. In addition, we highlight practical problems arising from mathematical methods aimed at extracting ρ via Fourier transform of data. Direct calculation from integrating g (r) − 1 (Yarnell method) converges badly for high density because of long-range structure in g (r), and at low density because of a bias coming from the central atom in g (r). Indirect calculation from the slope of f ⋅ [ g (r) − 1 ] (Eggert method) depends sensitively on having good quality high- Q data. To address these ambiguities, we introduce a density-sweep protocol using the empirical potential structure refinement (EPSR) within the ab initio augmented structure solving engine framework. By systematically varying trial densities around target values ( ± 5 % – 50 % ) and evaluating both the internal EPSR R -factor and an external R -factor based on final F (Q), one can identify a clear minimum bracketing the true ρ without reliance on external equations of state or arbitrary fitting ranges. We showcase the effectiveness of the method by application to supercritical krypton at multiple pressures, liquid D2O at 298 K and amorphous silica and reliably recover known densities within ± 5 % . [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Nanotechnology is the property of IOP Publishing and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=192160329
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1088/1361-6528/ae4809
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 18
        StartPage: 1
    Subjects:
      – SubjectFull: Density
        Type: general
      – SubjectFull: Radial distribution function
        Type: general
      – SubjectFull: Multiple scattering (Physics)
        Type: general
      – SubjectFull: Fourier transforms
        Type: general
      – SubjectFull: Amorphous substances
        Type: general
    Titles:
      – TitleFull: DensEst: an automated empirical potential-based means of determining the densities of disordered materials from total scattering data.
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Daramola, Ayobami D
      – PersonEntity:
          Name:
            NameFull: Parekh, Marissa N H
      – PersonEntity:
          Name:
            NameFull: Loveday, John S
      – PersonEntity:
          Name:
            NameFull: Proctor, John E
      – PersonEntity:
          Name:
            NameFull: Ackland, Graeme J
      – PersonEntity:
          Name:
            NameFull: Pruteanu, Ciprian G
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 06
              M: 03
              Text: 2026
              Type: published
              Y: 2026
          Identifiers:
            – Type: issn-print
              Value: 09574484
          Numbering:
            – Type: volume
              Value: 37
            – Type: issue
              Value: 9
          Titles:
            – TitleFull: Nanotechnology
              Type: main
ResultId 1