Al2(Mg,Ca) phases in Mg-Al-Ca ternary system: First-principles prediction and experimental identification

Yu Zhong; Jing Liu; Ron A. Witt; Yong ho Sohn; Zi Kui Liu

doi:10.1016/j.scriptamat.2006.03.068

Al₂(Mg,Ca) phases in Mg-Al-Ca ternary system: First-principles prediction and experimental identification

Yu Zhong
, Jing Liu
, Ron A. Witt
, Yong ho Sohn
, Zi Kui Liu

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

60 Scopus citations

Abstract

First-principles calculations of three Laves phase structures at Al₂Ca and Al₂Mg compositions predict the existence of Al₂(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 Al₂(Mg,Ca). Two Laves phases, i.e. C36-Al₂(Mg,Ca) and C14-Al₂(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.

Original language	English (US)
Pages (from-to)	573-576
Number of pages	4
Journal	Scripta Materialia
Volume	55
Issue number	6
DOIs	https://doi.org/10.1016/j.scriptamat.2006.03.068
State	Published - Sep 2006

All Science Journal Classification (ASJC) codes

General Materials Science
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys

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10.1016/j.scriptamat.2006.03.068

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@article{38c0e52787e44ccfa5344b0f031b91b2,

title = "Al2(Mg,Ca) phases in Mg-Al-Ca ternary system: First-principles prediction and experimental identification",

abstract = "First-principles calculations of three Laves phase structures at Al2Ca and Al2Mg compositions predict the existence of Al2(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 Al2(Mg,Ca). Two Laves phases, i.e. C36-Al2(Mg,Ca) and C14-Al2(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.",

author = "Yu Zhong and Jing Liu and Witt, \{Ron A.\} and Sohn, \{Yong ho\} and Liu, \{Zi Kui\}",

note = "Funding Information: This work is supported by the NSF CAREER Awards under the grant DMR-9983532 and DMR-0510180 (Liu) and DMR-0238356 (Sohn). First-principles calculations were carried out at the Materials Simulation Center (MSC) of Penn State University. FIB-INLO specimen preparation and TEM analysis were carried out at Materials Characterization Facility (MCF) of University of Central Florida. Authors would also like to express their appreciation to J. Boynes, D. Artis, L. Farlow, E. Lipe and J. Mercer participated in the diffusion couple experiments in connection with the SEEMS program (Summer Experience in Earth and Mineral Science) at Penn State, a program organized at Penn State in cooperation with the Upward Bound Math and Science Center and Drs. Carelyn E. Campbell and William J. Boettinger for providing this collaborative research opportunity with semiannual workshops entitled High Throughput Analysis of Multicomponent Multiphase Diffusion Data ( www.ctcms.nist.gov/\textasciitilde{}cecamp/Present.html ). ",

year = "2006",

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doi = "10.1016/j.scriptamat.2006.03.068",

language = "English (US)",

volume = "55",

pages = "573--576",

journal = "Scripta Materialia",

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T1 - Al2(Mg,Ca) phases in Mg-Al-Ca ternary system

T2 - First-principles prediction and experimental identification

AU - Zhong, Yu

AU - Liu, Jing

AU - Witt, Ron A.

AU - Sohn, Yong ho

AU - Liu, Zi Kui

N1 - Funding Information: This work is supported by the NSF CAREER Awards under the grant DMR-9983532 and DMR-0510180 (Liu) and DMR-0238356 (Sohn). First-principles calculations were carried out at the Materials Simulation Center (MSC) of Penn State University. FIB-INLO specimen preparation and TEM analysis were carried out at Materials Characterization Facility (MCF) of University of Central Florida. Authors would also like to express their appreciation to J. Boynes, D. Artis, L. Farlow, E. Lipe and J. Mercer participated in the diffusion couple experiments in connection with the SEEMS program (Summer Experience in Earth and Mineral Science) at Penn State, a program organized at Penn State in cooperation with the Upward Bound Math and Science Center and Drs. Carelyn E. Campbell and William J. Boettinger for providing this collaborative research opportunity with semiannual workshops entitled High Throughput Analysis of Multicomponent Multiphase Diffusion Data ( www.ctcms.nist.gov/~cecamp/Present.html ).

PY - 2006/9

Y1 - 2006/9

N2 - First-principles calculations of three Laves phase structures at Al2Ca and Al2Mg compositions predict the existence of Al2(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 Al2(Mg,Ca). Two Laves phases, i.e. C36-Al2(Mg,Ca) and C14-Al2(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.

AB - First-principles calculations of three Laves phase structures at Al2Ca and Al2Mg compositions predict the existence of Al2(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 Al2(Mg,Ca). Two Laves phases, i.e. C36-Al2(Mg,Ca) and C14-Al2(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.

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Al₂(Mg,Ca) phases in Mg-Al-Ca ternary system: First-principles prediction and experimental identification

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