First-Principles Calculations, Experimental Study, and Thermodynamic Modeling of the Al-Co-Cr System

Liu, Xuan L.; Gheno, Thomas; Lindahl, Bonnie B.; Lindwall, Greta; Gleeson, Brian; Liu, Zi-Kui

doi:10.1371/journal.pone.0121386

First-Principles Calculations, Experimental Study, and Thermodynamic Modeling of the Al-Co-Cr System

Journal Article · Mon Apr 13 04:00:00 EDT 2015 · PLoS ONE

DOI:https://doi.org/10.1371/journal.pone.0121386· OSTI ID:1904847

Liu, Xuan L. ^[1]; Gheno, Thomas ^[2]; Lindahl, Bonnie B. ^[3]; Lindwall, Greta ^[4]; Gleeson, Brian ^[2]; Liu, Zi-Kui ^[4]

Pennsylvania State University, University Park, PA (United States); OSTI
University of Pittsburgh, PA (United States)
KTH Royal Institute of Technology, Stockholm (Sweden)
Pennsylvania State University, University Park, PA (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: University of Pittsburgh, PA (United States); Pennsylvania State University, University Park, PA (United States)

Sponsoring Organization:: USDOE Office of Fossil Energy (FE); National Science Foundation (NSF); Office of Naval Research (ONR); European Research Fund for Coal and Steel (RFCS)

Grant/Contract Number:: FE0007271

OSTI ID:: 1904847

Journal Information:: PLoS ONE, Journal Name: PLoS ONE Journal Issue: 4 Vol. 10; ISSN 1932-6203

Publisher:: Public Library of ScienceCopyright Statement

Country of Publication:: United States

Language:: English

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