<ddi:DDIInstance xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="ddi:instance:3_3 http://ddialliance.org/Specification/DDI-Lifecycle/3.3/XMLSchema/instance.xsd" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:ddi="ddi:instance:3_3" xmlns:r="ddi:reusable:3_3" xmlns:s="ddi:studyunit:3_3" xmlns:d="ddi:datacollection:3_3" xmlns:a="ddi:archive:3_3" xmlns:c="ddi:conceptualcomponent:3_3" xmlns:cm="ddi:comparative:3_3" xmlns:g="ddi:group:3_3" xmlns:l="ddi:logicalproduct:3_3" xmlns:p="ddi:physicaldataproduct:3_3" xmlns:pi="ddi:physicalinstance:3_3" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:xhtml="http://www.w3.org/1999/xhtml" xmlns:xml="http://www.w3.org/XML/1998/namespace" isMaintainable="true" scopeOfUniqueness="Agency">
  <r:URN>urn:ddi:se.researchdata:2026-52:1</r:URN>
  <r:Agency>SND</r:Agency>
  <r:ID>2026-52</r:ID>
  <r:Version>1</r:Version>
  <g:ResourcePackage>
    <r:URN>urn:ddi:se.researchdata:2026-52.ResourcePackage:2.0</r:URN>
    <r:OtherMaterialScheme>
      <r:URN>urn:ddi:se.researchdata:2026-52.OtherMaterialScheme:2.0</r:URN>
    </r:OtherMaterialScheme>
    <a:OrganizationScheme>
      <r:URN>urn:ddi:se.researchdata:2026-52.OrganizationScheme-0:2.0</r:URN>
      <a:Individual>
        <r:URN>urn:ddi:se.researchdata:2026-52.Individual-0:2.0</r:URN>
        <r:UserAttributePair>
          <r:AttributeKey>affiliation</r:AttributeKey>
          <r:AttributeValue>Chemistry and Chemical Engineering, Chalmers University of Technology</r:AttributeValue>
        </r:UserAttributePair>
        <a:IndividualIdentification>
          <a:IndividualName>
            <a:FirstGiven>Ageo</a:FirstGiven>
            <a:LastFamily>Meier de Andrade</a:LastFamily>
            <a:FullName>
              <r:String>Ageo Meier de Andrade</r:String>
            </a:FullName>
          </a:IndividualName>
          <a:ResearcherID>
            <a:TypeOfID>ORCID</a:TypeOfID>
            <a:ResearcherIdentification>0000-0003-0816-2509</a:ResearcherIdentification>
          </a:ResearcherID>
        </a:IndividualIdentification>
      </a:Individual>
      <a:Individual>
        <r:URN>urn:ddi:se.researchdata:2026-52.Individual-0:2.0</r:URN>
        <r:UserAttributePair>
          <r:AttributeKey>affiliation</r:AttributeKey>
          <r:AttributeValue>Chemistry and Chemical Engineering, Chalmers University of Technology</r:AttributeValue>
        </r:UserAttributePair>
        <a:IndividualIdentification>
          <a:IndividualName>
            <a:FirstGiven>Christine</a:FirstGiven>
            <a:LastFamily>Geers</a:LastFamily>
            <a:FullName>
              <r:String>Christine Geers</r:String>
            </a:FullName>
          </a:IndividualName>
          <a:ResearcherID>
            <a:TypeOfID>ORCID</a:TypeOfID>
            <a:ResearcherIdentification>0000-0002-4268-3386</a:ResearcherIdentification>
          </a:ResearcherID>
        </a:IndividualIdentification>
      </a:Individual>
      <a:Individual>
        <r:URN>urn:ddi:se.researchdata:2026-52.Individual-0:2.0</r:URN>
        <r:UserAttributePair>
          <r:AttributeKey>affiliation</r:AttributeKey>
          <r:AttributeValue>Chemistry and Chemical Engineering, Chalmers University of Technology</r:AttributeValue>
        </r:UserAttributePair>
        <a:IndividualIdentification>
          <a:IndividualName>
            <a:FirstGiven>Jiaxin</a:FirstGiven>
            <a:LastFamily>Chen</a:LastFamily>
            <a:FullName>
              <r:String>Jiaxin Chen</r:String>
            </a:FullName>
          </a:IndividualName>
        </a:IndividualIdentification>
      </a:Individual>
      <a:Individual>
        <r:URN>urn:ddi:se.researchdata:2026-52.Individual-0:2.0</r:URN>
        <r:UserAttributePair>
          <r:AttributeKey>affiliation</r:AttributeKey>
          <r:AttributeValue>Chemistry and Chemical Engineering, Chalmers University of Technology</r:AttributeValue>
        </r:UserAttributePair>
        <a:IndividualIdentification>
          <a:IndividualName>
            <a:FirstGiven>Itai</a:FirstGiven>
            <a:LastFamily>Panas</a:LastFamily>
            <a:FullName>
              <r:String>Itai Panas</r:String>
            </a:FullName>
          </a:IndividualName>
          <a:ResearcherID>
            <a:TypeOfID>ORCID</a:TypeOfID>
            <a:ResearcherIdentification>0000-0002-6679-075X</a:ResearcherIdentification>
          </a:ResearcherID>
        </a:IndividualIdentification>
      </a:Individual>
    </a:OrganizationScheme>
  </g:ResourcePackage>
  <s:StudyUnit>
    <r:URN>urn:ddi:se.researchdata:2026-52.StudyUnit:2.0</r:URN>
    <r:UserID typeOfUserID="datasetIdentifier">2026-52</r:UserID>
    <r:Citation>
      <r:Title>
        <r:String xml:lang="sv">Data för: Oxidation driven lithium uptake in nickel-base alloys – Smoking gun evidence for an inner cathode under LWR conditions</r:String>
        <r:String xml:lang="en">Data for: Oxidation driven lithium uptake in nickel-base alloys – Smoking gun evidence for an inner cathode under LWR conditions</r:String>
      </r:Title>
      <r:Creator>
        <r:CreatorReference>
          <r:URN>urn:ddi:se.researchdata:2026-52.Individual-0:2.0</r:URN>
          <r:TypeOfObject>Individual</r:TypeOfObject>
        </r:CreatorReference>
      </r:Creator>
      <r:Publisher>
        <r:PublisherName>
          <r:String xml:lang="sv">Chalmers tekniska högskola</r:String>
          <r:String xml:lang="en">Chalmers University of Technology</r:String>
        </r:PublisherName>
      </r:Publisher>
      <r:Publisher>
        <r:PublisherName>
          <r:String xml:lang="sv">Chalmers tekniska högskola</r:String>
          <r:String xml:lang="en">Chalmers University of Technology</r:String>
        </r:PublisherName>
      </r:Publisher>
      <r:PublicationDate>
        <r:SimpleDate>2026-04-30</r:SimpleDate>
      </r:PublicationDate>
      <r:InternationalIdentifier>
        <r:IdentifierContent>10.71870/ta34-az87</r:IdentifierContent>
        <r:ManagingAgency controlledVocabularyAgencyName="DOI">DOI</r:ManagingAgency>
      </r:InternationalIdentifier>
    </r:Citation>
    <r:Abstract>
      <r:Content xml:lang="sv">Datamaterialet innehåller (i) slutresultatet av beräkningar av densitetsfunktionsteori lagrade i Atomic Simulation Environment (ASE)-databaser och (ii) Python Jupyter notebooks som användes för att beräkna reaktionsentalpi för bildning och strukturella parametrar baserade på lagrade utdata i dessa databaser.</r:Content>
      <r:Content xml:lang="en">Data material contains (i) the final output of Density Functional Theory calculations stored in Atomic Simulation Environment (ASE) databases and (ii) Python Jupyter notebooks that were used to calculate reactions enthalpy of formation and structural parameters based on outputs stored in these databases.</r:Content>
    </r:Abstract>
    <r:Coverage>
      <r:TopicalCoverage>
        <r:URN>urn:ddi:se.researchdata:2026-52.TopicalCoverage:2.0</r:URN>
        <r:Subject xml:lang="en" controlledVocabularyID="1" controlledVocabularyName="Standard för svensk indelning av forskningsämnen 2025">Natural Sciences</r:Subject>
        <r:Subject xml:lang="sv" controlledVocabularyID="1" controlledVocabularyName="Standard för svensk indelning av forskningsämnen 2025">Naturvetenskap</r:Subject>
        <r:Subject xml:lang="en" controlledVocabularyID="10402" controlledVocabularyName="Standard för svensk indelning av forskningsämnen 2025">Physical Chemistry</r:Subject>
        <r:Subject xml:lang="sv" controlledVocabularyID="10402" controlledVocabularyName="Standard för svensk indelning av forskningsämnen 2025">Fysikalisk kemi</r:Subject>
        <r:Subject xml:lang="en" controlledVocabularyID="10403" controlledVocabularyName="Standard för svensk indelning av forskningsämnen 2025">Materials Chemistry</r:Subject>
        <r:Subject xml:lang="sv" controlledVocabularyID="10403" controlledVocabularyName="Standard för svensk indelning av forskningsämnen 2025">Materialkemi</r:Subject>
        <r:Subject xml:lang="en" controlledVocabularyID="10404" controlledVocabularyName="Standard för svensk indelning av forskningsämnen 2025">Inorganic Chemistry</r:Subject>
        <r:Subject xml:lang="sv" controlledVocabularyID="10404" controlledVocabularyName="Standard för svensk indelning av forskningsämnen 2025">Oorganisk kemi</r:Subject>
        <r:Subject xml:lang="en" controlledVocabularyID="10407" controlledVocabularyName="Standard för svensk indelning av forskningsämnen 2025">Theoretical Chemistry</r:Subject>
        <r:Subject xml:lang="sv" controlledVocabularyID="10407" controlledVocabularyName="Standard för svensk indelning av forskningsämnen 2025">Teoretisk kemi</r:Subject>
        <r:Subject xml:lang="en" controlledVocabularyID="20402" controlledVocabularyName="Standard för svensk indelning av forskningsämnen 2025">Surface- and Corrosion Engineering</r:Subject>
        <r:Subject xml:lang="sv" controlledVocabularyID="20402" controlledVocabularyName="Standard för svensk indelning av forskningsämnen 2025">Yt- och korrosionsteknik</r:Subject>
        <r:Subject xml:lang="en" controlledVocabularyID="20506" controlledVocabularyName="Standard för svensk indelning av forskningsämnen 2025">Metallurgy and Metallic Materials</r:Subject>
        <r:Subject xml:lang="sv" controlledVocabularyID="20506" controlledVocabularyName="Standard för svensk indelning av forskningsämnen 2025">Metallurgi och metalliska material</r:Subject>
        <r:Keyword xml:lang="en" controlledVocabularyID="64794" controlledVocabularyName="NASA Thesaurus">density functional theory</r:Keyword>
        <r:Keyword xml:lang="en" controlledVocabularyID="46453" controlledVocabularyName="NASA Thesaurus">lithium</r:Keyword>
        <r:Keyword xml:lang="en" controlledVocabularyID="48089" controlledVocabularyName="NASA Thesaurus">nickel alloys</r:Keyword>
        <r:Keyword xml:lang="en" controlledVocabularyID="52324" controlledVocabularyName="NASA Thesaurus">solid-solid interfaces</r:Keyword>
      </r:TopicalCoverage>
      <r:SpatialCoverage />
    </r:Coverage>
    <a:Archive>
      <r:URN>urn:ddi:se.researchdata:2026-52.Archive:2.0</r:URN>
      <a:ArchiveSpecific>
        <a:Item>
          <a:Access>
            <r:URN>urn:ddi:se.researchdata:2026-52.Archive-ArchiveSpecificType-AccessType:2.0</r:URN>
            <a:TypeOfAccess controlledVocabularyName="info:eu-repo-Access-Terms vocabulary">openAccess</a:TypeOfAccess>
          </a:Access>
          <a:DataFileQuantity>6</a:DataFileQuantity>
        </a:Item>
      </a:ArchiveSpecific>
    </a:Archive>
  </s:StudyUnit>
</ddi:DDIInstance>