Al-2(Mg,Ca) phases in Mg-Al-Ca ternary system: First-principles prediction and experimental identification

    Authors

    Y. Zhong; J. Liu; R. A. Witt; Y. H. Sohn;Z. K. Liu

    Comments

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    Abbreviated Journal Title

    Scr. Mater.

    Keywords

    phase identification; first-principles calculation; Mg alloy; Laves; phase; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; THERMODYNAMIC CALCULATION; LAVES-PHASE; PSEUDOPOTENTIALS; TRANSITION; ALLOYS; METALS; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering

    Abstract

    First-principles calculations of three Laves phase structures at Al2Ca and Al2Mg compositions predict the existence of Al-2(Mg,Ca) Laves phase. To validate this prediction, a diffusion couple between Mg-30 wt.%Ca alloy and pure Al was assembled and heat-treated at 688 K for 2 weeks. From the cross section of the diffusion couple, backscatter electron microscopy coupled with electron probe microanalysis indicated the existence of Al-2(Mg,Ca). Two Laves phases, i.e. C36-Al-2(Mg,Ca) and C14-Al-2(Mg,Ca), were identified by indexing the electron backscatter diffraction pattern with predicted lattice parameters by first-principles calculations and by diffraction analysis using transmission electron microscopy independently. (c) 2006 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

    Journal Title

    Scripta Materialia

    Volume

    55

    Issue/Number

    6

    Publication Date

    1-1-2006

    Document Type

    Article

    Language

    English

    First Page

    573

    Last Page

    576

    WOS Identifier

    WOS:000239413400019

    ISSN

    1359-6462

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