<?xml version="1.0" encoding="utf-8"?>
<export-example>
  <doc>
    <id>61806</id>
    <completedYear/>
    <publishedYear>2024</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>9</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>article</type>
    <publisherName>Wiley</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Materials Design by Constructing Phase Diagrams for Defects</title>
    <abstract language="eng">Phase transformations and crystallographic defects are two essential tools todrive innovations in materials. Bulk materials design via tuning chemicalcompositions is systematized using phase diagrams. It is shown here that thesame thermodynamic concept can be applied to manipulate the chemistry atdefects. Grain boundaries in Mg–Ga system are chosen as a model system,because Ga segregates to the boundaries, while simultaneously improving thestrength and ductility of Mg alloys. To reveal the role of grain boundaries,correlated atomic-scale characterization and simulation to scope and buildphase diagrams for defects are presented. The discovery is enabled bytriggering phase transformations of individual grain boundaries through localalloying, and sequentially imaging the structural and chemical changes usingatomic-resolution scanning transmission electron microscopy. Ab initiosimulations determined the thermodynamic stability of grain boundaryphases, and found out that increasing Ga content enhances grain boundarycohesion, relating to improved ductility. The methodology to trigger, trace,and simulate defect transformation at atomic resolution enables a systematicdevelopment of defect phase diagrams, providing a valuable tool to utilizechemical complexity and phase transformations at defects.</abstract>
    <parentTitle language="eng">Advanced Materials</parentTitle>
    <identifier type="doi">10.1002/adma.202402191</identifier>
    <identifier type="issn">1521-4095</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-618063</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">28.11.2024</enrichment>
    <enrichment key="opus.doi.autoCreate">false</enrichment>
    <enrichment key="opus.urn.autoCreate">true</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>X. Zhou</author>
    <author>P. Mathews</author>
    <author>B. Berkels</author>
    <author>W. Delis</author>
    <author>S. Saood</author>
    <author>A. Alhassan</author>
    <author>P. Keuter</author>
    <author>J. Schneider</author>
    <author>S. Korte-Kerzel</author>
    <author>S. Sandlöbes</author>
    <author>D. Raabe</author>
    <author>j. Neugebauer</author>
    <author>G. Dehm</author>
    <author>Tilmann Hickel</author>
    <author>C. Scheu</author>
    <author>S. Zhang</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Automatic pattern recognition</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Defect phase diagram</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Density functional theory</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Grain boundary complexion</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Transmission electron microscopy</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.4 Materialinformatik</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/61806/Advanced Materials - 2024 - Zhou - Materials Design by Constructing Phase Diagrams for Defects.pdf</file>
  </doc>
  <doc>
    <id>65524</id>
    <completedYear/>
    <publishedYear>2026</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>13</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>306</volume>
    <type>article</type>
    <publisherName>Elsevier Inc.</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Solute co-segregation mechanisms at low-angle grain boundaries in magnesium: A combined atomic-scale experimental and modeling study</title>
    <abstract language="eng">Solute segregation at low-angle grain boundaries (LAGBs) critically affects the microstructure and mechanicalproperties of magnesium (Mg) alloys. In modern alloys containing multiple substitutional elements, understanding solute-solute interactions at microstructural defects becomes essential for alloy design. This study investigates the co-segregation mechanisms of calcium (Ca), zinc (Zn), and aluminum (Al) at a LAGB in a dilute Mg-0.23Al-1.00Zn-0.38Ca (AZX010) alloy by combining atomic-scale experimental and modeling techniques.Three-dimensional atom probe tomography (3D-APT) revealed significant segregation of Ca, Zn, and Al at the LAGB, with Ca forming linear segregation patterns along dislocation arrays characteristic of the LAGB. Clustering analysis showed increased Ca–Ca pairs at the boundary, indicating synergistic solute interactions.&#13;
Atomistic simulations and elastic dipole calculations demonstrated that larger Ca atoms prefer tensile regions around dislocations, while smaller Zn and Al atoms favor compressive areas. These simulations also found that Ca–Ca co-segregation near dislocation cores is energetically more favorable than other solute pairings, explaining the enhanced Ca clustering observed experimentally. Thermodynamic modeling incorporating calculated segregation energies and solute-solute interactions accurately predicted solute concentrations at the LAGB, aligning with experimental data. The findings emphasize the importance of solute interactionsat dislocation cores in Mg alloys, offering insights for improving mechanical performance through targeted alloying and grain boundary engineering.</abstract>
    <parentTitle language="eng">Acta Materialia</parentTitle>
    <identifier type="issn">1359-6454</identifier>
    <identifier type="doi">10.1016/j.actamat.2026.121947</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-655248</identifier>
    <enrichment key="opus_doi_flag">true</enrichment>
    <enrichment key="local_crossrefDocumentType">journal-article</enrichment>
    <enrichment key="local_crossrefLicence">https://www.elsevier.com/tdm/userlicense/1.0/</enrichment>
    <enrichment key="local_import_origin">crossref</enrichment>
    <enrichment key="local_doiImportPopulated">PersonAuthorFirstName_1,PersonAuthorLastName_1,PersonAuthorIdentifierOrcid_1,PersonAuthorFirstName_2,PersonAuthorLastName_2,PersonAuthorIdentifierOrcid_2,PersonAuthorFirstName_3,PersonAuthorLastName_3,PersonAuthorIdentifierOrcid_3,PersonAuthorFirstName_4,PersonAuthorLastName_4,PersonAuthorFirstName_5,PersonAuthorLastName_5,PersonAuthorFirstName_6,PersonAuthorLastName_6,PersonAuthorFirstName_7,PersonAuthorLastName_7,PersonAuthorFirstName_8,PersonAuthorLastName_8,PersonAuthorIdentifierOrcid_8,PersonAuthorFirstName_9,PersonAuthorLastName_9,PersonAuthorIdentifierOrcid_9,PersonAuthorFirstName_10,PersonAuthorLastName_10,PersonAuthorIdentifierOrcid_10,PersonAuthorFirstName_11,PersonAuthorLastName_11,PersonAuthorIdentifierOrcid_11,PersonAuthorFirstName_12,PersonAuthorLastName_12,PersonAuthorIdentifierOrcid_12,PersonAuthorFirstName_13,PersonAuthorLastName_13,PersonAuthorIdentifierOrcid_13,PublisherName,TitleMain_1,Language,TitleParent_1,ArticleNumber,Volume,PublishedYear,IdentifierIssn,Enrichmentlocal_crossrefLicence</enrichment>
    <enrichment key="opus.source">doi-import</enrichment>
    <enrichment key="date_peer_review">18.02.2026</enrichment>
    <enrichment key="opus.doi.autoCreate">false</enrichment>
    <enrichment key="opus.urn.autoCreate">true</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>R. Pei</author>
    <author>J. Petrazoller</author>
    <author>Achraf Atila</author>
    <author>S. Arnoldi</author>
    <author>L. Xiao</author>
    <author>X. Liu</author>
    <author>H. Wang</author>
    <author>S. Korte-Kerzel</author>
    <author>S. Berbenni</author>
    <author>T. Richeton</author>
    <author>J. Guénolé</author>
    <author>Z. Xie</author>
    <author>T. Al-Samman</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Atomic probe tomography</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Atomistic simulation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Grain boundary</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Co-segregation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Magnesium alloy</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.4 Materialinformatik</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/65524/Solute co-segregation mechanisms at low-angle grain boundaries in magnesium.pdf</file>
  </doc>
</export-example>
