First-Principles Calculations, Experimental Study, and Thermodynamic Modeling of the Al-Co-Cr System
Identifieur interne : 000622 ( Ncbi/Merge ); précédent : 000621; suivant : 000623First-Principles Calculations, Experimental Study, and Thermodynamic Modeling of the Al-Co-Cr System
Auteurs : Xuan L. Liu [États-Unis] ; Thomas Gheno [États-Unis] ; Bonnie B. Lindahl [Suède] ; Greta Lindwall [États-Unis] ; Brian Gleeson [États-Unis] ; Zi-Kui Liu [États-Unis]Source :
- PLoS ONE [ 1932-6203 ] ; 2015.
Abstract
The phase relations and thermodynamic properties of the condensed Al-Co-Cr ternary alloy system are investigated using first-principles calculations based on density functional theory (DFT) and phase-equilibria experiments that led to X-ray diffraction (XRD) and electron probe micro-analysis (EPMA) measurements. A thermodynamic description is developed by means of the calculations of phase diagrams (CALPHAD) method using experimental and computational data from the present work and the literature. Emphasis is placed on modeling the bcc-A2, B2, fcc-γ, and tetragonal-σ phases in the temperature range of 1173 to 1623 K. Liquid, bcc-A2 and fcc-γ phases are modeled using substitutional solution descriptions. First-principles special quasirandom structures (SQS) calculations predict a large bcc-A2 (disordered)/B2 (ordered) miscibility gap, in agreement with experiments. A partitioning model is then used for the A2/B2 phase to effectively describe the order-disorder transitions. The critically assessed thermodynamic description describes all phase equilibria data well. A2/B2 transitions are also shown to agree well with previous experimental findings.
Url:
DOI: 10.1371/journal.pone.0121386
PubMed: 25875037
PubMed Central: 4395364
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Liu</name><affiliation wicri:level="4"><nlm:aff id="aff001"><addr-line>Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania, 16802, United States of America</addr-line></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea>Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania, 16802</wicri:regionArea><orgName type="university">Université d'État de Pennsylvanie</orgName><placeName><settlement type="city">University Park (Pennsylvanie)</settlement><region type="state">Pennsylvanie</region></placeName></affiliation></author><author><name sortKey="Gheno, Thomas" sort="Gheno, Thomas" uniqKey="Gheno T" first="Thomas" last="Gheno">Thomas Gheno</name><affiliation wicri:level="4"><nlm:aff id="aff002"><addr-line>Department of Mechanical Engineering and Materials Science, University of Pittsburgh, Pittsburgh, Pennsylvania, 15261, United States of America</addr-line></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea>Department of Mechanical Engineering and Materials Science, University of Pittsburgh, Pittsburgh, Pennsylvania, 15261</wicri:regionArea><orgName type="university">Université de Pittsburgh</orgName><placeName><settlement type="city">Pittsburgh</settlement><region type="state">Pennsylvanie</region></placeName></affiliation></author><author><name sortKey="Lindahl, Bonnie B" sort="Lindahl, Bonnie B" uniqKey="Lindahl B" first="Bonnie B." last="Lindahl">Bonnie B. 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A thermodynamic description is developed by means of the calculations of phase diagrams (CALPHAD) method using experimental and computational data from the present work and the literature. Emphasis is placed on modeling the bcc-A2, B2, fcc-γ, and tetragonal-σ phases in the temperature range of 1173 to 1623 K. Liquid, bcc-A2 and fcc-γ phases are modeled using substitutional solution descriptions. First-principles special quasirandom structures (SQS) calculations predict a large bcc-A2 (disordered)/B2 (ordered) miscibility gap, in agreement with experiments. A partitioning model is then used for the A2/B2 phase to effectively describe the order-disorder transitions. The critically assessed thermodynamic description describes all phase equilibria data well. A2/B2 transitions are also shown to agree well with previous experimental findings.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct><analytic><author><name sortKey="Wood, Jh" uniqKey="Wood J">JH Wood</name></author><author><name sortKey="Goldman, E" uniqKey="Goldman E">E Goldman</name></author><author><name sortKey="Sims, Ct" uniqKey="Sims C">CT Sims</name></author><author><name sortKey="Stoloff, Nswch" uniqKey="Stoloff N">NSWCH Stoloff</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Reed, Rc" uniqKey="Reed R">RC Reed</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Goward, Gw" uniqKey="Goward G">GW Goward</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Clarke, Dr" uniqKey="Clarke D">DR Clarke</name></author><author><name sortKey="Levi, Cg" uniqKey="Levi C">CG Levi</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Darolia, 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<front><journal-meta><journal-id journal-id-type="nlm-ta">PLoS One</journal-id><journal-id journal-id-type="iso-abbrev">PLoS ONE</journal-id><journal-id journal-id-type="publisher-id">plos</journal-id><journal-id journal-id-type="pmc">plosone</journal-id><journal-title-group><journal-title>PLoS ONE</journal-title></journal-title-group><issn pub-type="epub">1932-6203</issn><publisher><publisher-name>Public Library of Science</publisher-name><publisher-loc>San Francisco, CA USA</publisher-loc></publisher></journal-meta><article-meta><article-id pub-id-type="pmid">25875037</article-id><article-id pub-id-type="pmc">4395364</article-id><article-id pub-id-type="doi">10.1371/journal.pone.0121386</article-id><article-id pub-id-type="publisher-id">PONE-D-14-54256</article-id><article-categories><subj-group subj-group-type="heading"><subject>Research Article</subject></subj-group></article-categories><title-group><article-title>First-Principles Calculations, Experimental Study, and Thermodynamic Modeling of the Al-Co-Cr System</article-title><alt-title alt-title-type="running-head">Thermodynamic Study of the Al-Co-Cr Alloy System</alt-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Liu</surname><given-names>Xuan L.</given-names></name><xref ref-type="aff" rid="aff001"><sup>1</sup></xref><xref rid="cor001" ref-type="corresp">*</xref></contrib><contrib contrib-type="author"><name><surname>Gheno</surname><given-names>Thomas</given-names></name><xref ref-type="aff" rid="aff002"><sup>2</sup></xref></contrib><contrib contrib-type="author"><name><surname>Lindahl</surname><given-names>Bonnie B.</given-names></name><xref ref-type="aff" rid="aff003"><sup>3</sup></xref></contrib><contrib contrib-type="author"><name><surname>Lindwall</surname><given-names>Greta</given-names></name><xref ref-type="aff" rid="aff001"><sup>1</sup></xref></contrib><contrib contrib-type="author"><name><surname>Gleeson</surname><given-names>Brian</given-names></name><xref ref-type="aff" rid="aff002"><sup>2</sup></xref></contrib><contrib contrib-type="author"><name><surname>Liu</surname><given-names>Zi-Kui</given-names></name><xref ref-type="aff" rid="aff001"><sup>1</sup></xref></contrib></contrib-group><aff id="aff001"><label>1</label><addr-line>Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania, 16802, United States of America</addr-line></aff><aff id="aff002"><label>2</label><addr-line>Department of Mechanical Engineering and Materials Science, University of Pittsburgh, Pittsburgh, Pennsylvania, 15261, United States of America</addr-line></aff><aff id="aff003"><label>3</label><addr-line>Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-100 44, Stockholm, Sweden</addr-line></aff><contrib-group><contrib contrib-type="editor"><name><surname>Salahub</surname><given-names>Dennis</given-names></name><role>Academic Editor</role><xref ref-type="aff" rid="edit1"></xref></contrib></contrib-group><aff id="edit1"><addr-line>University of Calgary, CANADA</addr-line></aff><author-notes><fn fn-type="conflict" id="coi001"><p><bold>Competing Interests: </bold>The authors have declared that no competing interests exist.</p></fn><fn fn-type="con" id="contrib001"><p>Conceived and designed the experiments: XLL TG BG ZKL. Performed the experiments: XLL TG. Analyzed the data: XLL TG BL GL BG ZKL. Contributed reagents/materials/analysis tools: TG BG ZKL. Wrote the paper: XLL TG BL GL BG ZKL. Implementing the thermodynamic model: BL.</p></fn><corresp id="cor001">* E-mail: <email>xul119@psu.edu</email></corresp></author-notes><pub-date pub-type="epub"><day>13</day><month>4</month><year>2015</year></pub-date><pub-date pub-type="collection"><year>2015</year></pub-date><volume>10</volume><issue>4</issue><elocation-id>e0121386</elocation-id><history><date date-type="received"><day>3</day><month>12</month><year>2014</year></date><date date-type="accepted"><day>31</day><month>1</month><year>2015</year></date></history><permissions><copyright-year>2015</copyright-year><copyright-holder>Liu et al</copyright-holder><license xlink:href="http://creativecommons.org/licenses/by/4.0/"><license-p>This is an open access article distributed under the terms of the <ext-link ext-link-type="uri" xlink:href="http://creativecommons.org/licenses/by/4.0/">Creative Commons Attribution License</ext-link>, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited</license-p></license></permissions><self-uri content-type="pdf" xlink:type="simple" xlink:href="pone.0121386.pdf"></self-uri><abstract><p>The phase relations and thermodynamic properties of the condensed Al-Co-Cr ternary alloy system are investigated using first-principles calculations based on density functional theory (DFT) and phase-equilibria experiments that led to X-ray diffraction (XRD) and electron probe micro-analysis (EPMA) measurements. A thermodynamic description is developed by means of the calculations of phase diagrams (CALPHAD) method using experimental and computational data from the present work and the literature. Emphasis is placed on modeling the bcc-A2, B2, fcc-γ, and tetragonal-σ phases in the temperature range of 1173 to 1623 K. Liquid, bcc-A2 and fcc-γ phases are modeled using substitutional solution descriptions. First-principles special quasirandom structures (SQS) calculations predict a large bcc-A2 (disordered)/B2 (ordered) miscibility gap, in agreement with experiments. A partitioning model is then used for the A2/B2 phase to effectively describe the order-disorder transitions. The critically assessed thermodynamic description describes all phase equilibria data well. A2/B2 transitions are also shown to agree well with previous experimental findings.</p></abstract><funding-group><funding-statement>XLL, GL, and ZKL acknowledges that the computational aspects of this work were financially supported by the NSF Industry/University Cooperative Research Center for Computational Materials Design (CCMD, <ext-link ext-link-type="uri" xlink:href="http://www.ccmd.psu.edu/">http://www.ccmd.psu.edu/</ext-link>), including dues contributions of CCMD members, through grants IIP-1034965 (Penn State) and IIP-1034968 (Georgia Tech) and the Office of Naval Research (ONR, <ext-link ext-link-type="uri" xlink:href="http://www.onr.navy.mil/">http://www.onr.navy.mil/</ext-link>) with the contract number N0014-07-1-0638 managed by David Shifler. TG and BG acknowledges that the experimental aspects of this work were partly supported by the Department of Energy under grant number DE-FE0007271 through the University Turbine Systems Research (UTSR) Program run by the National Energy Technology Laboratory (NTEL, <ext-link ext-link-type="uri" xlink:href="http://www.netl.doe.gov/">http://www.netl.doe.gov/</ext-link>), with Dr. Seth Lawson being the Project Manager. One of the authors, BL, acknowledges funding from the European Research Fund for Coal and Steel (RFCS, <ext-link ext-link-type="uri" xlink:href="http://cordis.europa.eu/coal-steel-rtd/">http://cordis.europa.eu/coal-steel-rtd/</ext-link>) project “Precipitation in High Manganese Steels” under the grant agreement no. RFSR-CT-2010-00018. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.</funding-statement></funding-group><counts><fig-count count="8"></fig-count><table-count count="5"></table-count><page-count count="24"></page-count></counts><custom-meta-group><custom-meta id="data-availability"><meta-name>Data Availability</meta-name><meta-value>All relevant data are within the paper and its Supporting Information files.</meta-value></custom-meta></custom-meta-group></article-meta><notes><title>Data Availability</title><p>All relevant data are within the paper and its Supporting Information files.</p></notes></front></pmc><affiliations><list><country><li>Suède</li><li>États-Unis</li></country><region><li>Pennsylvanie</li><li>Svealand</li></region><settlement><li>Pittsburgh</li><li>Stockholm</li><li>University Park (Pennsylvanie)</li></settlement><orgName><li>Université d'État de Pennsylvanie</li><li>Université de Pittsburgh</li></orgName></list><tree><country name="États-Unis"><region name="Pennsylvanie"><name sortKey="Liu, Xuan L" sort="Liu, Xuan L" uniqKey="Liu X" first="Xuan L." last="Liu">Xuan L. Liu</name></region><name sortKey="Gheno, Thomas" sort="Gheno, Thomas" uniqKey="Gheno T" first="Thomas" last="Gheno">Thomas Gheno</name><name sortKey="Gleeson, Brian" sort="Gleeson, Brian" uniqKey="Gleeson B" first="Brian" last="Gleeson">Brian Gleeson</name><name sortKey="Lindwall, Greta" sort="Lindwall, Greta" uniqKey="Lindwall G" first="Greta" last="Lindwall">Greta Lindwall</name><name sortKey="Liu, Zi Kui" sort="Liu, Zi Kui" uniqKey="Liu Z" first="Zi-Kui" last="Liu">Zi-Kui Liu</name></country><country name="Suède"><region name="Svealand"><name sortKey="Lindahl, Bonnie B" sort="Lindahl, Bonnie B" uniqKey="Lindahl B" first="Bonnie B." last="Lindahl">Bonnie B. Lindahl</name></region></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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