<?xml version="1.0" encoding="utf-8"?>
<TEI xmlns="http://www.tei-c.org/ns/1.0" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:hal="http://hal.archives-ouvertes.fr/" xmlns:gml="http://www.opengis.net/gml/3.3/" xmlns:gmlce="http://www.opengis.net/gml/3.3/ce" version="1.1" xsi:schemaLocation="http://www.tei-c.org/ns/1.0 http://api.archives-ouvertes.fr/documents/aofr-sword.xsd">
  <teiHeader>
    <fileDesc>
      <titleStmt>
        <title>HAL TEI export of hal-04246769</title>
      </titleStmt>
      <publicationStmt>
        <distributor>CCSD</distributor>
        <availability status="restricted">
          <licence target="https://creativecommons.org/publicdomain/zero/1.0/">CC0 1.0 - Universal</licence>
        </availability>
        <date when="2026-05-23T02:05:55+02:00"/>
      </publicationStmt>
      <sourceDesc>
        <p part="N">HAL API Platform</p>
      </sourceDesc>
    </fileDesc>
  </teiHeader>
  <text>
    <body>
      <listBibl>
        <biblFull>
          <titleStmt>
            <title xml:lang="en">Site occupancies in a chemically complex σ-phase from the high-entropy Cr–Mn–Fe–Co–Ni system</title>
            <author role="aut">
              <persName>
                <forename type="first">Jean-Marc</forename>
                <surname>Joubert</surname>
              </persName>
              <email type="md5">2633be905b454f43c99603678f9c3d67</email>
              <email type="domain">gmail.com</email>
              <idno type="idhal" notation="string">jean-marc-joubert</idno>
              <idno type="idhal" notation="numeric">177118</idno>
              <idno type="halauthorid" notation="string">25727-177118</idno>
              <idno type="RESEARCHERID">http://www.researcherid.com/rid/A-1259-2013</idno>
              <idno type="ORCID">https://orcid.org/0000-0001-7266-1850</idno>
              <idno type="IDREF">https://www.idref.fr/076321444</idno>
              <idno type="RESEARCHERID">http://www.researcherid.com/rid/http://www.researcherid.com/rid/A-1259-2013</idno>
              <affiliation ref="#struct-24508"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Yordan</forename>
                <surname>Kalchev</surname>
              </persName>
              <idno type="halauthorid">2926325-0</idno>
              <affiliation ref="#struct-1150306"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Andrea</forename>
                <surname>Fantin</surname>
              </persName>
              <idno type="halauthorid">2548977-0</idno>
              <affiliation ref="#struct-86624"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Jean-Claude</forename>
                <surname>Crivello</surname>
              </persName>
              <email type="md5">6d6df2cd340a30d255bdf198f487ba72</email>
              <email type="domain">icmpe.cnrs.fr</email>
              <idno type="idhal" notation="string">jean-claude-crivello</idno>
              <idno type="idhal" notation="numeric">174035</idno>
              <idno type="halauthorid" notation="string">120912-174035</idno>
              <idno type="ORCID">https://orcid.org/0000-0002-4849-2556</idno>
              <idno type="IDREF">https://www.idref.fr/091979927</idno>
              <affiliation ref="#struct-24508"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Rico</forename>
                <surname>Zehl</surname>
              </persName>
              <idno type="halauthorid">2926326-0</idno>
              <affiliation ref="#struct-1150306"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Erik</forename>
                <surname>Elkaïm</surname>
              </persName>
              <email type="md5">064c863cfa66386ead34edc16f216ce9</email>
              <email type="domain">synchrotron-soleil.fr</email>
              <idno type="idhal" notation="numeric">757292</idno>
              <idno type="halauthorid" notation="string">733999-757292</idno>
              <idno type="ORCID">https://orcid.org/0000-0002-1475-6955</idno>
              <affiliation ref="#struct-1744"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Guillaume</forename>
                <surname>Laplanche</surname>
              </persName>
              <idno type="halauthorid">2099012-0</idno>
              <affiliation ref="#struct-1150306"/>
            </author>
            <editor role="depositor">
              <persName>
                <forename>Jean-Marc</forename>
                <surname>Joubert</surname>
              </persName>
              <email type="md5">403f5851903aafcb0822b4802ed859de</email>
              <email type="domain">cnrs.fr</email>
            </editor>
          </titleStmt>
          <editionStmt>
            <edition n="v1" type="current">
              <date type="whenSubmitted">2023-10-17 17:20:54</date>
              <date type="whenModified">2025-12-20 03:07:31</date>
              <date type="whenReleased">2023-10-18 10:43:25</date>
              <date type="whenProduced">2023</date>
              <date type="whenEndEmbargoed">2024-02-22</date>
              <ref type="file" target="https://hal.science/hal-04246769v1/document">
                <date notBefore="2024-02-22"/>
              </ref>
              <ref type="file" subtype="author" n="1" target="https://hal.science/hal-04246769v1/file/sigma_resonant_final_hal.pdf" id="file-4246769-3706034">
                <date notBefore="2024-02-22"/>
              </ref>
              <ref type="annex" n="0" target="https://hal.science/hal-04246769v1/file/sigma_resonant_sup-mat_final.pdf" id="file-4246769-3706037">
                <date notBefore="2023-10-17"/>
              </ref>
            </edition>
            <respStmt>
              <resp>contributor</resp>
              <name key="108818">
                <persName>
                  <forename>Jean-Marc</forename>
                  <surname>Joubert</surname>
                </persName>
                <email type="md5">403f5851903aafcb0822b4802ed859de</email>
                <email type="domain">cnrs.fr</email>
              </name>
            </respStmt>
          </editionStmt>
          <publicationStmt>
            <distributor>CCSD</distributor>
            <idno type="halId">hal-04246769</idno>
            <idno type="halUri">https://hal.science/hal-04246769</idno>
            <idno type="halBibtex">joubert:hal-04246769</idno>
            <idno type="halRefHtml">&lt;i&gt;Acta Materialia&lt;/i&gt;, 2023, 259, pp.119277. &lt;a target="_blank" href="https://dx.doi.org/10.1016/j.actamat.2023.119277"&gt;&amp;#x27E8;10.1016/j.actamat.2023.119277&amp;#x27E9;&lt;/a&gt;</idno>
            <idno type="halRef">Acta Materialia, 2023, 259, pp.119277. &amp;#x27E8;10.1016/j.actamat.2023.119277&amp;#x27E9;</idno>
            <availability status="restricted">
              <licence target="https://about.hal.science/hal-authorisation-v1/">HAL Authorization<ref corresp="#file-4246769-3706034"/><ref corresp="#file-4246769-3706037"/></licence>
            </availability>
          </publicationStmt>
          <seriesStmt>
            <idno type="stamp" n="CNRS">CNRS - Centre national de la recherche scientifique</idno>
            <idno type="stamp" n="UPEC" corresp="CV_UPEC">Université Paris-Est Créteil Val-de-Marne</idno>
            <idno type="stamp" n="ICMPE" corresp="UPEC">Institut de Chimie et des Matériaux Paris-Est</idno>
            <idno type="stamp" n="INC-CNRS">Institut de Chimie du CNRS</idno>
            <idno type="stamp" n="SYNCHROTRON-SOLEIL">Synchrotron Soleil</idno>
            <idno type="stamp" n="GS-PHYSIQUE">Graduate School Physique</idno>
            <idno type="stamp" n="INSTITUT-SCIENCES-LUMIERE">Institut des Sciences de la Lumière</idno>
          </seriesStmt>
          <notesStmt>
            <note type="audience" n="2">International</note>
            <note type="popular" n="0">No</note>
            <note type="peer" n="1">Yes</note>
          </notesStmt>
          <sourceDesc>
            <biblStruct>
              <analytic>
                <title xml:lang="en">Site occupancies in a chemically complex σ-phase from the high-entropy Cr–Mn–Fe–Co–Ni system</title>
                <author role="aut">
                  <persName>
                    <forename type="first">Jean-Marc</forename>
                    <surname>Joubert</surname>
                  </persName>
                  <email type="md5">2633be905b454f43c99603678f9c3d67</email>
                  <email type="domain">gmail.com</email>
                  <idno type="idhal" notation="string">jean-marc-joubert</idno>
                  <idno type="idhal" notation="numeric">177118</idno>
                  <idno type="halauthorid" notation="string">25727-177118</idno>
                  <idno type="RESEARCHERID">http://www.researcherid.com/rid/A-1259-2013</idno>
                  <idno type="ORCID">https://orcid.org/0000-0001-7266-1850</idno>
                  <idno type="IDREF">https://www.idref.fr/076321444</idno>
                  <idno type="RESEARCHERID">http://www.researcherid.com/rid/http://www.researcherid.com/rid/A-1259-2013</idno>
                  <affiliation ref="#struct-24508"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Yordan</forename>
                    <surname>Kalchev</surname>
                  </persName>
                  <idno type="halauthorid">2926325-0</idno>
                  <affiliation ref="#struct-1150306"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Andrea</forename>
                    <surname>Fantin</surname>
                  </persName>
                  <idno type="halauthorid">2548977-0</idno>
                  <affiliation ref="#struct-86624"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Jean-Claude</forename>
                    <surname>Crivello</surname>
                  </persName>
                  <email type="md5">6d6df2cd340a30d255bdf198f487ba72</email>
                  <email type="domain">icmpe.cnrs.fr</email>
                  <idno type="idhal" notation="string">jean-claude-crivello</idno>
                  <idno type="idhal" notation="numeric">174035</idno>
                  <idno type="halauthorid" notation="string">120912-174035</idno>
                  <idno type="ORCID">https://orcid.org/0000-0002-4849-2556</idno>
                  <idno type="IDREF">https://www.idref.fr/091979927</idno>
                  <affiliation ref="#struct-24508"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Rico</forename>
                    <surname>Zehl</surname>
                  </persName>
                  <idno type="halauthorid">2926326-0</idno>
                  <affiliation ref="#struct-1150306"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Erik</forename>
                    <surname>Elkaïm</surname>
                  </persName>
                  <email type="md5">064c863cfa66386ead34edc16f216ce9</email>
                  <email type="domain">synchrotron-soleil.fr</email>
                  <idno type="idhal" notation="numeric">757292</idno>
                  <idno type="halauthorid" notation="string">733999-757292</idno>
                  <idno type="ORCID">https://orcid.org/0000-0002-1475-6955</idno>
                  <affiliation ref="#struct-1744"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Guillaume</forename>
                    <surname>Laplanche</surname>
                  </persName>
                  <idno type="halauthorid">2099012-0</idno>
                  <affiliation ref="#struct-1150306"/>
                </author>
              </analytic>
              <monogr>
                <idno type="halJournalId" status="VALID">9584</idno>
                <idno type="issn">1359-6454</idno>
                <title level="j">Acta Materialia</title>
                <imprint>
                  <publisher>Elsevier</publisher>
                  <biblScope unit="volume">259</biblScope>
                  <biblScope unit="pp">119277</biblScope>
                  <date type="datePub">2023</date>
                  <date type="dateEpub">2023-08-22</date>
                </imprint>
              </monogr>
              <idno type="doi">10.1016/j.actamat.2023.119277</idno>
            </biblStruct>
          </sourceDesc>
          <profileDesc>
            <langUsage>
              <language ident="en">English</language>
            </langUsage>
            <textClass>
              <keywords scheme="author">
                <term xml:lang="en">site occupancies</term>
                <term xml:lang="en">TCP phases</term>
                <term xml:lang="en">XANES</term>
                <term xml:lang="en">EXAFS</term>
                <term xml:lang="en">high-entropy alloys</term>
                <term xml:lang="en">sigma phase</term>
                <term xml:lang="en">machine learning</term>
                <term xml:lang="en">anomalous diffraction</term>
                <term xml:lang="en">resonant diffraction</term>
                <term xml:lang="en">CoCrFeMnNi</term>
              </keywords>
              <classCode scheme="halDomain" n="chim.mate">Chemical Sciences/Material chemistry</classCode>
              <classCode scheme="halTypology" n="ART">Journal articles</classCode>
              <classCode scheme="halOldTypology" n="ART">Journal articles</classCode>
              <classCode scheme="halTreeTypology" n="ART">Journal articles</classCode>
            </textClass>
            <abstract xml:lang="en">
              <p>Site occupancies in a single-phase σ-intermetallic compound of composition Cr 46 Mn 15.2 Fe 16.3 Co 17 Ni 5.5 (in at.%) were studied. To the best of the authors' knowledge, such a complex analysis with 5 elements occupying 5 different sites has never been tackled before and is addressed here using cutting edge X-ray diffraction techniques, absorption spectroscopy and simulations. Resonant powder diffraction data were collected at the K-edges of each of the five elements and the site occupancies were refined by a joint Rietveld analysis. Dispersion coefficients were retrieved independently from tabulated values, Kramers-Kronig relations and reference samples. Additional Extended X-ray Absorption Fine Structure (EXAFS) measurements were used to confirm the site occupancies and bond lengths. The site occupancies were independently obtained by a thermodynamic approach based on the enthalpies of formation of the 5 5 = 3125 configurations generated by the ordered distribution of the five components on the five sublattices, derived from a machine learning approach based on a DFT database. Overall, the calculations and experiments are in excellent agreement and reveal that the σ phase can accommodate a considerable degree of disorder, which consequences for thermodynamic modelling are discussed. The configurational entropy (S) of the σ phase represents 84% of that of a fully disordered alloy with the same composition, which is much larger than that expected for a fully ordered intermetallic phase (S = 0). The corresponding entropic stabilization is one of the reasons for the fact that the σ phase is one of the most important intermetallic that precipitates in high-entropy alloys and many engineering materials.</p>
            </abstract>
          </profileDesc>
        </biblFull>
      </listBibl>
    </body>
    <back>
      <listOrg type="structures">
        <org type="laboratory" xml:id="struct-24508" status="VALID">
          <idno type="IdRef">151778647</idno>
          <idno type="ISNI">0000000086261156</idno>
          <idno type="RNSR">200712561C</idno>
          <idno type="ROR">https://ror.org/04c3cen15</idno>
          <idno type="Wikidata">Q33121454</idno>
          <orgName>Institut de Chimie et des Matériaux Paris-Est</orgName>
          <orgName type="acronym">ICMPE</orgName>
          <desc>
            <address>
              <addrLine>2-8, rue Henri Dunant 94320 Thiais</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.icmpe.cnrs.fr/</ref>
          </desc>
          <listRelation>
            <relation active="#struct-341038" type="direct"/>
            <relation name="UMR7182" active="#struct-420786" type="direct"/>
            <relation name="UMR7182" active="#struct-441569" type="direct"/>
          </listRelation>
        </org>
        <org type="institution" xml:id="struct-1150306" status="VALID">
          <idno type="ROR">https://ror.org/04tsk2644</idno>
          <orgName>Ruhr University Bochum = Ruhr-Universität Bochum [Bochum]</orgName>
          <orgName type="acronym">RUB</orgName>
          <desc>
            <address>
              <addrLine>RUHR-UNIVERSITÄT BOCHUM Universitätsstraße 150 44801 Bochum</addrLine>
              <country key="DE"/>
            </address>
          </desc>
        </org>
        <org type="institution" xml:id="struct-86624" status="VALID">
          <idno type="ROR">https://ror.org/03v4gjf40</idno>
          <orgName>Technical University of Berlin / Technische Universität Berlin</orgName>
          <orgName type="acronym">TUB</orgName>
          <date type="start">1946-01-01</date>
          <desc>
            <address>
              <addrLine>Straße des 17. Juni 135 10623 Berlin</addrLine>
              <country key="DE"/>
            </address>
            <ref type="url">https://www.tu.berlin/</ref>
          </desc>
        </org>
        <org type="laboratory" xml:id="struct-1744" status="VALID">
          <idno type="RNSR">200119741H</idno>
          <idno type="ROR">https://ror.org/01ydb3330</idno>
          <orgName>Synchrotron SOLEIL</orgName>
          <orgName type="acronym">SSOLEIL</orgName>
          <desc>
            <address>
              <addrLine>L'Orme des Merisiers Saint-Aubin - BP 48 91192 GIF-sur-YVETTE CEDEX</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.synchrotron-soleil.fr</ref>
          </desc>
          <listRelation>
            <relation name="UR1" active="#struct-441569" type="direct"/>
          </listRelation>
        </org>
        <org type="institution" xml:id="struct-341038" status="VALID">
          <idno type="IdRef">232435103</idno>
          <idno type="ISNI">000000010626358X</idno>
          <idno type="ROR">https://ror.org/02cte4b68</idno>
          <orgName>Institut de Chimie - CNRS Chimie</orgName>
          <orgName type="acronym">INC-CNRS</orgName>
          <date type="start">2009-10-01</date>
          <desc>
            <address>
              <addrLine>CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE3 rue Michel-Ange75794 PARIS CEDEX 16 - France</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.cnrs.fr/inc</ref>
          </desc>
        </org>
        <org type="institution" xml:id="struct-420786" status="VALID">
          <idno type="IdRef">028021037</idno>
          <idno type="ISNI">0000000121497878</idno>
          <idno type="ROR">https://ror.org/05ggc9x40</idno>
          <orgName>Université Paris-Est Créteil Val-de-Marne - Paris 12</orgName>
          <orgName type="acronym">UPEC UP12</orgName>
          <date type="start">1970-01-01</date>
          <desc>
            <address>
              <addrLine>61 avenue du Général de Gaulle - 94010 Créteil cedex</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.u-pec.fr/</ref>
          </desc>
        </org>
        <org type="regroupinstitution" xml:id="struct-441569" status="VALID">
          <idno type="IdRef">02636817X</idno>
          <idno type="ISNI">0000000122597504</idno>
          <idno type="ROR">https://ror.org/02feahw73</idno>
          <orgName>Centre National de la Recherche Scientifique</orgName>
          <orgName type="acronym">CNRS</orgName>
          <date type="start">1939-10-19</date>
          <desc>
            <address>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.cnrs.fr/</ref>
          </desc>
        </org>
      </listOrg>
    </back>
  </text>
</TEI>