Dataset Open Access

Dataset: Measuring the structure and equation of state of polyethylene terephthalate at megabar pressures

Lütgert, Bernhard Julian; Vorberger, Jan; Hartley, Nicholas; Voigt, Katja; Rödel, Melanie; Schuster, Anja; Benuzzi-Mounaix, Alessandra; Brown, Shaughnessy; Cowan, Thomas; Cunningham, Eric; Döppner, Tilo; Falcone, Roger W.; Fletcher, Luke B.; Galtier, Eric; Glenzer, Siegfried H.; Laso García, Alejandro; Gericke, Dirk O.; Heimann, Phil A.; Lee, Hae J.; McBride, Emma E.; Pelka, Alexander; Prencipe, Irene; Saunders, Alison M.; Schölmerich, Markus; Schörner, Maximilian; Sun, Peihao; Vinci, Tommaso; Ravasio, Alessandra; Kraus, Dominik

DataCite XML Export

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  <identifier identifierType="DOI">10.14278/rodare.994</identifier>
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    <creator>
      <creatorName>Lütgert, Bernhard Julian</creatorName>
      <givenName>Bernhard Julian</givenName>
      <familyName>Lütgert</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-2593-573X</nameIdentifier>
      <affiliation>HZDR, TU Dresden</affiliation>
    </creator>
    <creator>
      <creatorName>Vorberger, Jan</creatorName>
      <givenName>Jan</givenName>
      <familyName>Vorberger</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-5926-9192</nameIdentifier>
      <affiliation>HZDR</affiliation>
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    <creator>
      <creatorName>Hartley, Nicholas</creatorName>
      <givenName>Nicholas</givenName>
      <familyName>Hartley</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-6268-2436</nameIdentifier>
      <affiliation>SLAC, HZDR</affiliation>
    </creator>
    <creator>
      <creatorName>Voigt, Katja</creatorName>
      <givenName>Katja</givenName>
      <familyName>Voigt</familyName>
      <affiliation>HZDR, TU Dresden</affiliation>
    </creator>
    <creator>
      <creatorName>Rödel, Melanie</creatorName>
      <givenName>Melanie</givenName>
      <familyName>Rödel</familyName>
      <affiliation>HZDR, TU Dresden</affiliation>
    </creator>
    <creator>
      <creatorName>Schuster, Anja</creatorName>
      <givenName>Anja</givenName>
      <familyName>Schuster</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-5489-5952</nameIdentifier>
      <affiliation>HZDR, TU Dresden</affiliation>
    </creator>
    <creator>
      <creatorName>Benuzzi-Mounaix, Alessandra</creatorName>
      <givenName>Alessandra</givenName>
      <familyName>Benuzzi-Mounaix</familyName>
      <affiliation>LULI</affiliation>
    </creator>
    <creator>
      <creatorName>Brown, Shaughnessy</creatorName>
      <givenName>Shaughnessy</givenName>
      <familyName>Brown</familyName>
      <affiliation>SLAC</affiliation>
    </creator>
    <creator>
      <creatorName>Cowan, Thomas</creatorName>
      <givenName>Thomas</givenName>
      <familyName>Cowan</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-5845-000X</nameIdentifier>
      <affiliation>HZDR, TU Dresden</affiliation>
    </creator>
    <creator>
      <creatorName>Cunningham, Eric</creatorName>
      <givenName>Eric</givenName>
      <familyName>Cunningham</familyName>
      <affiliation>SLAC</affiliation>
    </creator>
    <creator>
      <creatorName>Döppner, Tilo</creatorName>
      <givenName>Tilo</givenName>
      <familyName>Döppner</familyName>
      <affiliation>Lawrence Livermore National Laboratory</affiliation>
    </creator>
    <creator>
      <creatorName>Falcone, Roger W.</creatorName>
      <givenName>Roger W.</givenName>
      <familyName>Falcone</familyName>
      <affiliation>University of California, Lawrence Berkeley National Laboratory</affiliation>
    </creator>
    <creator>
      <creatorName>Fletcher, Luke B.</creatorName>
      <givenName>Luke B.</givenName>
      <familyName>Fletcher</familyName>
      <affiliation>SLAC</affiliation>
    </creator>
    <creator>
      <creatorName>Galtier, Eric</creatorName>
      <givenName>Eric</givenName>
      <familyName>Galtier</familyName>
      <affiliation>SLAC</affiliation>
    </creator>
    <creator>
      <creatorName>Glenzer, Siegfried H.</creatorName>
      <givenName>Siegfried H.</givenName>
      <familyName>Glenzer</familyName>
      <affiliation>SLAC</affiliation>
    </creator>
    <creator>
      <creatorName>Laso García, Alejandro</creatorName>
      <givenName>Alejandro</givenName>
      <familyName>Laso García</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-7671-0901</nameIdentifier>
      <affiliation>HZDR</affiliation>
    </creator>
    <creator>
      <creatorName>Gericke, Dirk O.</creatorName>
      <givenName>Dirk O.</givenName>
      <familyName>Gericke</familyName>
      <affiliation>University of Warwick</affiliation>
    </creator>
    <creator>
      <creatorName>Heimann, Phil A.</creatorName>
      <givenName>Phil A.</givenName>
      <familyName>Heimann</familyName>
      <affiliation>SLAC</affiliation>
    </creator>
    <creator>
      <creatorName>Lee, Hae J.</creatorName>
      <givenName>Hae J.</givenName>
      <familyName>Lee</familyName>
      <affiliation>SLAC</affiliation>
    </creator>
    <creator>
      <creatorName>McBride, Emma E.</creatorName>
      <givenName>Emma E.</givenName>
      <familyName>McBride</familyName>
      <affiliation>SLAC</affiliation>
    </creator>
    <creator>
      <creatorName>Pelka, Alexander</creatorName>
      <givenName>Alexander</givenName>
      <familyName>Pelka</familyName>
      <affiliation>HZDR</affiliation>
    </creator>
    <creator>
      <creatorName>Prencipe, Irene</creatorName>
      <givenName>Irene</givenName>
      <familyName>Prencipe</familyName>
      <affiliation>HZDR</affiliation>
    </creator>
    <creator>
      <creatorName>Saunders, Alison M.</creatorName>
      <givenName>Alison M.</givenName>
      <familyName>Saunders</familyName>
      <affiliation>University of California</affiliation>
    </creator>
    <creator>
      <creatorName>Schölmerich, Markus</creatorName>
      <givenName>Markus</givenName>
      <familyName>Schölmerich</familyName>
      <affiliation>European XFEL</affiliation>
    </creator>
    <creator>
      <creatorName>Schörner, Maximilian</creatorName>
      <givenName>Maximilian</givenName>
      <familyName>Schörner</familyName>
      <affiliation>SLAC, Universität Rostock</affiliation>
    </creator>
    <creator>
      <creatorName>Sun, Peihao</creatorName>
      <givenName>Peihao</givenName>
      <familyName>Sun</familyName>
      <affiliation>SLAC</affiliation>
    </creator>
    <creator>
      <creatorName>Vinci, Tommaso</creatorName>
      <givenName>Tommaso</givenName>
      <familyName>Vinci</familyName>
      <affiliation>LULI</affiliation>
    </creator>
    <creator>
      <creatorName>Ravasio, Alessandra</creatorName>
      <givenName>Alessandra</givenName>
      <familyName>Ravasio</familyName>
      <affiliation>LULI</affiliation>
    </creator>
    <creator>
      <creatorName>Kraus, Dominik</creatorName>
      <givenName>Dominik</givenName>
      <familyName>Kraus</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-6350-4180</nameIdentifier>
      <affiliation>Universität Rostock, HZDR</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Dataset: Measuring the structure and equation of state of polyethylene terephthalate at megabar pressures</title>
  </titles>
  <publisher>Rodare</publisher>
  <publicationYear>2021</publicationYear>
  <dates>
    <date dateType="Issued">2021-05-27</date>
  </dates>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://rodare.hzdr.de/record/994</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsIdenticalTo">https://www.hzdr.de/publications/Publ-32679</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsReferencedBy">https://www.hzdr.de/publications/Publ-30868</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.14278/rodare.993</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://rodare.hzdr.de/communities/rodare</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;This repository contains raw-data related to our publication &amp;quot;Measuring the structure and equation of state of polyethylene terephthalate at megabar pressures&amp;quot;.&lt;/p&gt;

&lt;p&gt;The XRD data in the &amp;quot;LCLS&amp;quot; folder is accompanied with a &amp;quot;calibration.poni&amp;quot; file that provides information about the experiment&amp;#39;s geometry and can be used in &lt;a href="https://doi.org/10.1107/S1600577520000776"&gt;pyFAI&lt;/a&gt; (&lt;a href="https://github.com/silx-kit/pyFAI"&gt;GitHub page&lt;/a&gt;) or &lt;a href="https://dx.doi.org/10.1080/08957959.2015.1059835"&gt;Dioptas&lt;/a&gt; (&lt;a href="https://github.com/Dioptas/Dioptas"&gt;GitHub page&lt;/a&gt;) to integrate the two-dimensional data azimuthally. Integrated XRD data after background-subtraction and filter-corrections is presented in Fig. 2 and 3 of the manuscript while 2D data of run 215 is used in Fig. 1. The &amp;quot;shotlist.csv&amp;quot; file contains information about the relative X-ray to drive-laser timing, shot-type and X-ray energy for the individual events.&lt;/p&gt;

&lt;p&gt;VISAR, SOP and reflectivity measurements can be found in the &amp;quot;LULI&amp;quot; directory. 2&amp;omega;-VISAR and SOP datasets of shot 08 are displayed as inserts in Fig. 5 (the first after performing a ghost-fringe subtraction). &amp;quot;shotlist.csv&amp;quot; provides additional parameters.&lt;/p&gt;

&lt;p&gt;The DFTMD folder contains the results of our density functional theory molecular dynamics simulation.&lt;br&gt;
In the &amp;quot;XRD&amp;quot; subdirectory, &amp;quot;wrofk_mylar_chomd*.dat&amp;quot; files can be found in which the quantities to calculate the lineouts in Fig. 3 and 4 are saved for given temperatures, pressures and densities. The header of those files is given in &amp;quot;header.txt&amp;quot; and additional information about the conditions and settings for individual calculations can be obtained from &amp;quot;param_mylar_md.txt&amp;quot;.&lt;br&gt;
The dataset for the Hugoniot curve from our DFT-MD equation-of-state (which is plotted in Fig. 5) is provided in the &amp;quot;Hugoniot&amp;quot; sub-folder.&lt;/p&gt;</description>
  </descriptions>
</resource>
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Publication date:
May 27, 2021
DOI:
10.14278/rodare.994

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