LiquidDiffract: Software for liquid total scattering analysis

Benedict J Heinen; James W E Drewitt

doi:10.1007/s00269-022-01186-6

LiquidDiffract: Software for liquid total scattering analysis

Benedict J Heinen^*, James W E Drewitt

^*Corresponding author for this work

Research output: Contribution to journal › Article (Academic Journal) › peer-review

6 Citations (Scopus)

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Abstract

LiquidDifract is an open source, Python-based graphical application for X-ray total scattering analysis of liquids and disordered solids. The software implements procedures to obtain information on macroscopic bulk properties and local atomicscale structure of monatomic or polyatomic samples from X-ray total scattering data. LiquidDifract provides an easy to use interface with tools to perform background subtraction; calculation, normalisation, and refnement of the reciprocal-space structure factor and real-space correlation functions; and the extraction of structural information such as bond lengths, coordination number, and bulk density. The software is well suited to investigations of amorphous materials at extreme conditions, such as studies of high-pressure melt structure, polyamorphic phase transitions, and liquid equations of state. The open-source distribution and graphical interface will be of particular beneft to researchers who are new to the feld. In this article we describe the distribution, system requirements, and installation of LiquidDifract, and detail the data processing workfow and underlying numerical methods.

Original language	English
Article number	9
Number of pages	14
Journal	Physics and Chemistry of Minerals
Volume	49
Issue number	5
Early online date	3 May 2022
DOIs	https://doi.org/10.1007/s00269-022-01186-6
Publication status	E-pub ahead of print - 3 May 2022

Bibliographical note

Funding Information:
BJH would like to acknowledge support in the form of a studentship awarded as part of a Royal Society Grant (No. RG160631). JD acknowledges funding from the EPSRC (standard grant EP/V001736/1).

Funding Information:
We would like to thank two anonymous reviewers, whose careful comments helped improve and clarify this manuscript. We are grateful to Louis Hennet (CEMHTI, Orléans) and Daniel Neuville (IPGP, Paris) for their assistance in collecting the synchrotron X-ray diffraction measurements of liquid MgSiO3 and CaSiO3 glass (proposal No. HD517) used to generate Fig. 4. We would also like to thank Oliver Lord for his support and useful discussions during the completion of this work.

Publisher Copyright:
© 2022, The Author(s).

Keywords

Computer programs
Liquid structure
Total scattering analysis

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title = "LiquidDiffract: Software for liquid total scattering analysis",

abstract = "LiquidDifract is an open source, Python-based graphical application for X-ray total scattering analysis of liquids and disordered solids. The software implements procedures to obtain information on macroscopic bulk properties and local atomicscale structure of monatomic or polyatomic samples from X-ray total scattering data. LiquidDifract provides an easy to use interface with tools to perform background subtraction; calculation, normalisation, and refnement of the reciprocal-space structure factor and real-space correlation functions; and the extraction of structural information such as bond lengths, coordination number, and bulk density. The software is well suited to investigations of amorphous materials at extreme conditions, such as studies of high-pressure melt structure, polyamorphic phase transitions, and liquid equations of state. The open-source distribution and graphical interface will be of particular beneft to researchers who are new to the feld. In this article we describe the distribution, system requirements, and installation of LiquidDifract, and detail the data processing workfow and underlying numerical methods.",

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note = "Funding Information: BJH would like to acknowledge support in the form of a studentship awarded as part of a Royal Society Grant (No. RG160631). JD acknowledges funding from the EPSRC (standard grant EP/V001736/1). Funding Information: We would like to thank two anonymous reviewers, whose careful comments helped improve and clarify this manuscript. We are grateful to Louis Hennet (CEMHTI, Orl{\'e}ans) and Daniel Neuville (IPGP, Paris) for their assistance in collecting the synchrotron X-ray diffraction measurements of liquid MgSiO3 and CaSiO3 glass (proposal No. HD517) used to generate Fig. 4. We would also like to thank Oliver Lord for his support and useful discussions during the completion of this work. Publisher Copyright: {\textcopyright} 2022, The Author(s).",

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doi = "10.1007/s00269-022-01186-6",

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N1 - Funding Information: BJH would like to acknowledge support in the form of a studentship awarded as part of a Royal Society Grant (No. RG160631). JD acknowledges funding from the EPSRC (standard grant EP/V001736/1). Funding Information: We would like to thank two anonymous reviewers, whose careful comments helped improve and clarify this manuscript. We are grateful to Louis Hennet (CEMHTI, Orléans) and Daniel Neuville (IPGP, Paris) for their assistance in collecting the synchrotron X-ray diffraction measurements of liquid MgSiO3 and CaSiO3 glass (proposal No. HD517) used to generate Fig. 4. We would also like to thank Oliver Lord for his support and useful discussions during the completion of this work. Publisher Copyright: © 2022, The Author(s).

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N2 - LiquidDifract is an open source, Python-based graphical application for X-ray total scattering analysis of liquids and disordered solids. The software implements procedures to obtain information on macroscopic bulk properties and local atomicscale structure of monatomic or polyatomic samples from X-ray total scattering data. LiquidDifract provides an easy to use interface with tools to perform background subtraction; calculation, normalisation, and refnement of the reciprocal-space structure factor and real-space correlation functions; and the extraction of structural information such as bond lengths, coordination number, and bulk density. The software is well suited to investigations of amorphous materials at extreme conditions, such as studies of high-pressure melt structure, polyamorphic phase transitions, and liquid equations of state. The open-source distribution and graphical interface will be of particular beneft to researchers who are new to the feld. In this article we describe the distribution, system requirements, and installation of LiquidDifract, and detail the data processing workfow and underlying numerical methods.

AB - LiquidDifract is an open source, Python-based graphical application for X-ray total scattering analysis of liquids and disordered solids. The software implements procedures to obtain information on macroscopic bulk properties and local atomicscale structure of monatomic or polyatomic samples from X-ray total scattering data. LiquidDifract provides an easy to use interface with tools to perform background subtraction; calculation, normalisation, and refnement of the reciprocal-space structure factor and real-space correlation functions; and the extraction of structural information such as bond lengths, coordination number, and bulk density. The software is well suited to investigations of amorphous materials at extreme conditions, such as studies of high-pressure melt structure, polyamorphic phase transitions, and liquid equations of state. The open-source distribution and graphical interface will be of particular beneft to researchers who are new to the feld. In this article we describe the distribution, system requirements, and installation of LiquidDifract, and detail the data processing workfow and underlying numerical methods.

KW - Computer programs

KW - Liquid structure

KW - Total scattering analysis

U2 - 10.1007/s00269-022-01186-6

DO - 10.1007/s00269-022-01186-6

M3 - Article (Academic Journal)

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JO - Physics and Chemistry of Minerals

JF - Physics and Chemistry of Minerals

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M1 - 9

ER -

LiquidDiffract: Software for liquid total scattering analysis

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