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First-Principles Calculations, Experimental Study, and Thermodynamic Modeling of the Al-Co-Cr System
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Computational Thermodynamics.ORCID iD: 0000-0001-9010-525X
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2015 (English)In: PLoS ONE, ISSN 1932-6203, Vol. 10, no 4, e0121386Article in journal (Refereed) Published
Abstract [en]

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-gamma, and tetragonal-sigma phases in the temperature range of 1173 to 1623 K. Liquid, bcc-A2 and fcc-gamma 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.

Place, publisher, year, edition, pages
2015. Vol. 10, no 4, e0121386
Keyword [en]
Thermal Barrier Coatings, Quasi-Random Structures, Total-Energy Calculations, Debye-Gruneisen Model, Augmented-Wave Method, 3D Transition-Metals, Phase-Equilibria, Ternary-System, Alloys, Temperature
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Other Engineering and Technologies
URN: urn:nbn:se:kth:diva-169152DOI: 10.1371/journal.pone.0121386ISI: 000352845100312PubMedID: 25875037ScopusID: 2-s2.0-84929484402OAI: diva2:820438

QC 20150612

Available from: 2015-06-12 Created: 2015-06-11 Last updated: 2015-06-12Bibliographically approved

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Lindahl, Bonnie B.
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