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First-principles calculations, experimental study, and thermodynamic modeling of the Al-Co-Cr system

Liu, XL and Gheno, T and Lindahl, BB and Lindwall, G and Gleeson, B and Liu, ZK (2015) First-principles calculations, experimental study, and thermodynamic modeling of the Al-Co-Cr system. PLoS ONE, 10 (4).

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Abstract

© 2015 Liu et al. 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.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Liu, XL
Gheno, Tthg14@pitt.eduTHG14
Lindahl, BB
Lindwall, G
Gleeson, Bbmg36@pitt.eduBMG360000-0001-5531-7337
Liu, ZK
Contributors:
ContributionContributors NameEmailPitt UsernameORCID
EditorSalahub, DennisUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Date: 13 April 2015
Date Type: Publication
Access Restriction: No restriction; Release the ETD for access worldwide immediately.
Journal or Publication Title: PLoS ONE
Volume: 10
Number: 4
DOI or Unique Handle: 10.1371/journal.pone.0121386
Institution: University of Pittsburgh
Schools and Programs: Swanson School of Engineering > Mechanical Engineering and Materials Science
Refereed: Yes
Date Deposited: 23 Aug 2016 14:03
Last Modified: 02 Feb 2019 15:55
URI: http://d-scholarship.pitt.edu/id/eprint/28486

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