<?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-03792936</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="2026-05-19T16:15:30+02:00"/>
      </publicationStmt>
      <sourceDesc>
        <p part="N">HAL API Platform</p>
      </sourceDesc>
    </fileDesc>
  </teiHeader>
  <text>
    <body>
      <listBibl>
        <biblFull>
          <titleStmt>
            <title xml:lang="en">Simulation of diffusion with non-equilibrium vacancies, Kirkendall shift and porosity in single-phase alloys</title>
            <author role="aut">
              <persName>
                <forename type="first">Thomas</forename>
                <surname>Gheno</surname>
              </persName>
              <email type="md5">96b9f00d0b09bffb5bbd4ad26bcdcf21</email>
              <email type="domain">onera.fr</email>
              <idno type="idhal" notation="string">thomas-gheno</idno>
              <idno type="idhal" notation="numeric">170401</idno>
              <idno type="halauthorid" notation="string">15756-170401</idno>
              <idno type="ORCID">https://orcid.org/0000-0002-9343-8559</idno>
              <idno type="IDREF">https://www.idref.fr/165048697</idno>
              <affiliation ref="#struct-1042183"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Victor</forename>
                <surname>Szczepan</surname>
              </persName>
              <idno type="halauthorid">2157355-0</idno>
              <affiliation ref="#struct-1042183"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Camille</forename>
                <surname>Salsi</surname>
              </persName>
              <idno type="idhal" notation="numeric">1277547</idno>
              <idno type="halauthorid" notation="string">2596003-1277547</idno>
              <idno type="IDREF">https://www.idref.fr/269926267</idno>
              <affiliation ref="#struct-1042183"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Clara</forename>
                <surname>Desgranges</surname>
              </persName>
              <email type="md5">5812a7a35df04153dcf2ac65355203e7</email>
              <email type="domain">safrangroup.com</email>
              <idno type="idhal" notation="string">clara-desgranges</idno>
              <idno type="idhal" notation="numeric">1410238</idno>
              <idno type="halauthorid" notation="string">454458-1410238</idno>
              <idno type="ORCID">https://orcid.org/0000-0001-9544-3493</idno>
              <idno type="GOOGLE SCHOLAR">https://scholar.google.fr/citations?user=xHytloQAAAAJ</idno>
              <affiliation ref="#struct-1136331"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Daniel</forename>
                <surname>Monceau</surname>
              </persName>
              <email type="md5">8924330bf021b6af1800c1123b0b839e</email>
              <email type="domain">ensiacet.fr</email>
              <idno type="idhal" notation="string">daniel-monceau</idno>
              <idno type="idhal" notation="numeric">754447</idno>
              <idno type="halauthorid" notation="string">47615-754447</idno>
              <idno type="ORCID">https://orcid.org/0000-0002-0693-5005</idno>
              <idno type="GOOGLE SCHOLAR">https://scholar.google.com/citations?user=4LIrz5EAAAAJ&amp;hl=fr&amp;oi=ao</idno>
              <idno type="IDREF">https://www.idref.fr/080239528</idno>
              <affiliation ref="#struct-580"/>
            </author>
            <editor role="depositor">
              <persName>
                <forename>Cécile</forename>
                <surname>André</surname>
              </persName>
              <email type="md5">be28dc9c84525769f81cc6c8441f2516</email>
              <email type="domain">onera.fr</email>
            </editor>
            <funder ref="#projanr-54105"/>
          </titleStmt>
          <editionStmt>
            <edition n="v1" type="current">
              <date type="whenSubmitted">2022-09-30 15:10:42</date>
              <date type="whenModified">2026-01-12 14:42:02</date>
              <date type="whenReleased">2022-10-04 10:05:42</date>
              <date type="whenProduced">2022-12</date>
              <date type="whenEndEmbargoed">2022-09-30</date>
              <ref type="file" target="https://hal.science/hal-03792936v1/document">
                <date notBefore="2022-09-30"/>
              </ref>
              <ref type="file" subtype="author" n="1" target="https://hal.science/hal-03792936v1/file/DMAS22112.1664542437_postprint.pdf" id="file-3792936-3320376">
                <date notBefore="2022-09-30"/>
              </ref>
            </edition>
            <respStmt>
              <resp>contributor</resp>
              <name key="633609">
                <persName>
                  <forename>Cécile</forename>
                  <surname>André</surname>
                </persName>
                <email type="md5">be28dc9c84525769f81cc6c8441f2516</email>
                <email type="domain">onera.fr</email>
              </name>
            </respStmt>
          </editionStmt>
          <publicationStmt>
            <distributor>CCSD</distributor>
            <idno type="halId">hal-03792936</idno>
            <idno type="halUri">https://hal.science/hal-03792936</idno>
            <idno type="halBibtex">gheno:hal-03792936</idno>
            <idno type="halRefHtml">&lt;i&gt;Computational Materials Science&lt;/i&gt;, 2022, 215, pp.111785. &lt;a target="_blank" href="https://dx.doi.org/10.1016/j.commatsci.2022.111785"&gt;&amp;#x27E8;10.1016/j.commatsci.2022.111785&amp;#x27E9;&lt;/a&gt;</idno>
            <idno type="halRef">Computational Materials Science, 2022, 215, pp.111785. &amp;#x27E8;10.1016/j.commatsci.2022.111785&amp;#x27E9;</idno>
            <availability status="restricted">
              <licence target="https://about.hal.science/hal-authorisation-v1/">HAL Authorization<ref corresp="#file-3792936-3320376"/></licence>
            </availability>
          </publicationStmt>
          <seriesStmt>
            <idno type="stamp" n="UNIV-TLSE3">Université de Toulouse</idno>
            <idno type="stamp" n="ONERA">ONERA - Office National d'Études et de Recherches Aérospatiales</idno>
            <idno type="stamp" n="CNRS">CNRS - Centre national de la recherche scientifique</idno>
            <idno type="stamp" n="INC-CNRS">Institut de Chimie du CNRS</idno>
            <idno type="stamp" n="UNIV-PARIS-SACLAY">Université Paris-Saclay</idno>
            <idno type="stamp" n="UNIVERSITE-PARIS-SACLAY" corresp="UNIV-PARIS-SACLAY">Université Paris-Saclay</idno>
            <idno type="stamp" n="ANR">ANR</idno>
            <idno type="stamp" n="TOULOUSE-INP">Toulouse - INP</idno>
            <idno type="stamp" n="UNIV-UT3">Université Toulouse 3</idno>
            <idno type="stamp" n="UT3-INP">Université de Toulouse / Toulouse INP</idno>
            <idno type="stamp" n="UT3-TOULOUSEINP">Université de Toulouse / Toulouse INP</idno>
            <idno type="stamp" n="CIRIMAT">Centre Interuniversitaire de Recherche et d’Ingénierie des Matériaux</idno>
            <idno type="stamp" n="DMAS_ONERA" corresp="ONERA">DMAS ONERA</idno>
            <idno type="stamp" n="IUT_UT3">IUT Paul Sabatier</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">Simulation of diffusion with non-equilibrium vacancies, Kirkendall shift and porosity in single-phase alloys</title>
                <author role="aut">
                  <persName>
                    <forename type="first">Thomas</forename>
                    <surname>Gheno</surname>
                  </persName>
                  <email type="md5">96b9f00d0b09bffb5bbd4ad26bcdcf21</email>
                  <email type="domain">onera.fr</email>
                  <idno type="idhal" notation="string">thomas-gheno</idno>
                  <idno type="idhal" notation="numeric">170401</idno>
                  <idno type="halauthorid" notation="string">15756-170401</idno>
                  <idno type="ORCID">https://orcid.org/0000-0002-9343-8559</idno>
                  <idno type="IDREF">https://www.idref.fr/165048697</idno>
                  <affiliation ref="#struct-1042183"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Victor</forename>
                    <surname>Szczepan</surname>
                  </persName>
                  <idno type="halauthorid">2157355-0</idno>
                  <affiliation ref="#struct-1042183"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Camille</forename>
                    <surname>Salsi</surname>
                  </persName>
                  <idno type="idhal" notation="numeric">1277547</idno>
                  <idno type="halauthorid" notation="string">2596003-1277547</idno>
                  <idno type="IDREF">https://www.idref.fr/269926267</idno>
                  <affiliation ref="#struct-1042183"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Clara</forename>
                    <surname>Desgranges</surname>
                  </persName>
                  <email type="md5">5812a7a35df04153dcf2ac65355203e7</email>
                  <email type="domain">safrangroup.com</email>
                  <idno type="idhal" notation="string">clara-desgranges</idno>
                  <idno type="idhal" notation="numeric">1410238</idno>
                  <idno type="halauthorid" notation="string">454458-1410238</idno>
                  <idno type="ORCID">https://orcid.org/0000-0001-9544-3493</idno>
                  <idno type="GOOGLE SCHOLAR">https://scholar.google.fr/citations?user=xHytloQAAAAJ</idno>
                  <affiliation ref="#struct-1136331"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Daniel</forename>
                    <surname>Monceau</surname>
                  </persName>
                  <email type="md5">8924330bf021b6af1800c1123b0b839e</email>
                  <email type="domain">ensiacet.fr</email>
                  <idno type="idhal" notation="string">daniel-monceau</idno>
                  <idno type="idhal" notation="numeric">754447</idno>
                  <idno type="halauthorid" notation="string">47615-754447</idno>
                  <idno type="ORCID">https://orcid.org/0000-0002-0693-5005</idno>
                  <idno type="GOOGLE SCHOLAR">https://scholar.google.com/citations?user=4LIrz5EAAAAJ&amp;hl=fr&amp;oi=ao</idno>
                  <idno type="IDREF">https://www.idref.fr/080239528</idno>
                  <affiliation ref="#struct-580"/>
                </author>
              </analytic>
              <monogr>
                <idno type="halJournalId" status="VALID">12004</idno>
                <idno type="issn">0927-0256</idno>
                <idno type="eissn">1879-0801</idno>
                <title level="j">Computational Materials Science</title>
                <imprint>
                  <publisher>Elsevier</publisher>
                  <biblScope unit="volume">215</biblScope>
                  <biblScope unit="pp">111785</biblScope>
                  <date type="datePub">2022-12</date>
                </imprint>
              </monogr>
              <idno type="doi">10.1016/j.commatsci.2022.111785</idno>
            </biblStruct>
          </sourceDesc>
          <profileDesc>
            <langUsage>
              <language ident="en">English</language>
            </langUsage>
            <textClass>
              <keywords scheme="author">
                <term xml:lang="en">porosity</term>
                <term xml:lang="en">numerical simulation</term>
                <term xml:lang="en">lattice shift</term>
                <term xml:lang="en">Kirkendall effect</term>
                <term xml:lang="fr">simulation numérique</term>
                <term xml:lang="fr">porosité</term>
                <term xml:lang="fr">déformation</term>
                <term xml:lang="fr">Effet Kirkendall</term>
              </keywords>
              <classCode scheme="halDomain" n="spi">Engineering Sciences [physics]</classCode>
              <classCode scheme="halDomain" n="phys">Physics [physics]</classCode>
              <classCode scheme="halDomain" n="chim">Chemical Sciences</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>In an alloy subject to vacancy-mediated diffusion, differences in intrinsic diffusivities tend to produce vacancy excess and deficit. These are accommodated by mechanisms such as dislocation climb and pore formation. This is of concern in high temperature alloy-coating systems used in industrial applications, as pores may develop at the interface between the alloy and the coating, which is undesired. This paper presents a multicomponent diffusion model with two types of vacancy sinks/sources: one is associated with dislocation climb and generates lattice shift, the other one is associated with porosity increase/decrease. The model is designed toward a 1D implementation, and porosity is described with a local average volume fraction. Thermodynamic properties and mobility are modeled according to the Calphad method to allow application to multicomponent engineering materials. Finite-difference simulations run on two binary systems, NiCr and NiSi, illustrate the role of the two types of sinks in interdiffusion and pore development. Diffusion is found to be more sensitive to the sink strengths in the NiSi system, where intrinsic diffusivities have a stronger composition dependence. This work provides a basis for the evaluation of the parameters involved in vacancy generation/annihilation (e.g. dislocation density) from experimental data, such as concentration profiles obtained from diffusion couple experiments, and for the prediction of porosity in engineering materials.Traduction</p>
            </abstract>
          </profileDesc>
        </biblFull>
      </listBibl>
    </body>
    <back>
      <listOrg type="structures">
        <org type="laboratory" xml:id="struct-1042183" status="VALID">
          <orgName>DMAS, ONERA, Université Paris Saclay [Châtillon]</orgName>
          <date type="start">2020-01-01</date>
          <desc>
            <address>
              <addrLine>92320 Châtillon</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.onera.fr</ref>
          </desc>
          <listRelation>
            <relation active="#struct-300024" type="direct"/>
            <relation active="#struct-419361" type="direct"/>
          </listRelation>
        </org>
        <org type="institution" xml:id="struct-1136331" status="INCOMING">
          <orgName>SafranTech</orgName>
        </org>
        <org type="laboratory" xml:id="struct-580" status="OLD">
          <idno type="IdRef">188393080</idno>
          <idno type="ISNI">0000000403826975</idno>
          <idno type="RNSR">199911771D</idno>
          <idno type="ROR">https://ror.org/03xhggy77</idno>
          <idno type="Wikidata">Q30262523</idno>
          <orgName>Centre interuniversitaire de recherche et d'ingénierie des matériaux</orgName>
          <orgName type="acronym">CIRIMAT</orgName>
          <date type="start">1999-01-01</date>
          <date type="end">2024-12-31</date>
          <desc>
            <address>
              <addrLine>Université de Toulouse, Toulouse-INP, CNRS, CIRIMAT, Toulouse - France</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">https://cirimat.fr/</ref>
          </desc>
          <listRelation>
            <relation active="#struct-217752" type="direct"/>
            <relation active="#struct-443875" type="indirect"/>
            <relation active="#struct-301366" type="direct"/>
            <relation active="#struct-341038" type="direct"/>
            <relation name="UMR5085" active="#struct-441569" type="direct"/>
            <relation active="#struct-448187" type="direct"/>
          </listRelation>
        </org>
        <org type="institution" xml:id="struct-300024" status="VALID">
          <idno type="ROR">https://ror.org/005y2ap84</idno>
          <orgName>ONERA</orgName>
          <desc>
            <address>
              <addrLine>Office National d’Études et de Recherches Aéronautiques29, avenue de la Division Leclerc - BP 72 - 92322 CHATILLON CEDEX</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.onera.fr/fr</ref>
          </desc>
        </org>
        <org type="institution" xml:id="struct-419361" status="VALID">
          <idno type="IdRef">241345251</idno>
          <idno type="ROR">https://ror.org/03xjwb503</idno>
          <orgName>Université Paris-Saclay</orgName>
          <desc>
            <address>
              <addrLine>Bâtiment Bréguet, 3 Rue Joliot Curie 2e ét, 91190 Gif-sur-Yvette</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.universite-paris-saclay.fr/fr</ref>
          </desc>
        </org>
        <org type="institution" xml:id="struct-217752" status="OLD">
          <idno type="IdRef">026404672</idno>
          <idno type="ISNI">0000000121617331</idno>
          <idno type="ROR">https://ror.org/02v6kpv12</idno>
          <idno type="Wikidata">Q1273188</idno>
          <orgName>Université Toulouse III - Paul Sabatier</orgName>
          <orgName type="acronym">UT3</orgName>
          <date type="end">2025-01-01</date>
          <desc>
            <address>
              <addrLine>118 route de Narbonne - 31062 Toulouse</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.univ-tlse3.fr/</ref>
          </desc>
          <listRelation>
            <relation active="#struct-443875" type="direct"/>
          </listRelation>
        </org>
        <org type="regroupinstitution" xml:id="struct-443875" status="VALID">
          <idno type="ROR">https://ror.org/017tgbk05</idno>
          <orgName>Communauté d'universités et établissements de Toulouse</orgName>
          <orgName type="acronym">Comue de Toulouse</orgName>
          <desc>
            <address>
              <addrLine>41 Allée Jules Guesde, 31000 Toulouse</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.univ-toulouse.fr/</ref>
          </desc>
        </org>
        <org type="regrouplaboratory" xml:id="struct-301366" status="OLD">
          <orgName>Institut Universitaire de Technologie - Paul Sabatier</orgName>
          <orgName type="acronym">IUT Toulouse Auch Castres</orgName>
          <date type="end">2025-01-01</date>
          <desc>
            <address>
              <addrLine>Université Toulouse III - 115C, route de Narbonne - 31077 Toulouse</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">https://iut.univ-tlse3.fr/</ref>
          </desc>
          <listRelation>
            <relation active="#struct-217752" type="direct"/>
            <relation active="#struct-443875" type="indirect"/>
          </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="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>
        <org type="institution" xml:id="struct-448187" status="VALID">
          <idno type="IdRef">026388820</idno>
          <idno type="ISNI">0000000121766169</idno>
          <idno type="ROR">https://ror.org/033p9g875</idno>
          <orgName>Institut National Polytechnique (Toulouse)</orgName>
          <orgName type="acronym">Toulouse INP</orgName>
          <desc>
            <address>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.inp-toulouse.fr/</ref>
          </desc>
          <listRelation>
            <relation active="#struct-443875" type="direct"/>
          </listRelation>
        </org>
      </listOrg>
      <listOrg type="projects">
        <org type="anrProject" xml:id="projanr-54105" status="VALID">
          <idno type="anr">ANR-19-CE08-0004</idno>
          <orgName>LEMONADE</orgName>
          <desc>Modélisation de la diffusion polyconstituant en référentiel réseau</desc>
          <date type="start">2019</date>
        </org>
      </listOrg>
    </back>
  </text>
</TEI>