First-Principles Calculations, Experimental Study, and Thermodynamic Modeling of the Al-Co-Cr System
Identifieur interne : 000622 ( Ncbi/Curation ); 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. Lindahl</name><affiliation wicri:level="3"><nlm:aff id="aff003"><addr-line>Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-100 44, Stockholm, Sweden</addr-line></nlm:aff><country xml:lang="fr">Suède</country><wicri:regionArea>Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-100 44, Stockholm</wicri:regionArea><placeName><settlement type="city">Stockholm</settlement><region nuts="2">Svealand</region></placeName></affiliation></author><author><name sortKey="Lindwall, Greta" sort="Lindwall, Greta" uniqKey="Lindwall G" first="Greta" last="Lindwall">Greta Lindwall</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="Gleeson, Brian" sort="Gleeson, Brian" uniqKey="Gleeson B" first="Brian" last="Gleeson">Brian Gleeson</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="Liu, Zi Kui" sort="Liu, Zi Kui" uniqKey="Liu Z" first="Zi-Kui" last="Liu">Zi-Kui 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></analytic><series><title level="j">PLoS ONE</title><idno type="eISSN">1932-6203</idno><imprint><date when="2015">2015</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><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></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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