Al-2(Mg,Ca) phases in Mg-Al-Ca ternary system: First-principles prediction and experimental identification
Abbreviated Journal Title
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
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.
"Al-2(Mg,Ca) phases in Mg-Al-Ca ternary system: First-principles prediction and experimental identification" (2006). Faculty Bibliography 2000s. 6765.