Thermodynamic stability of Mg-Y-Zn long-period stacking ordered structures

James E. Saal; Christopher M Wolverton

doi:10.1016/j.scriptamat.2012.07.013

Thermodynamic stability of Mg-Y-Zn long-period stacking ordered structures

James E. Saal^*, Christopher M Wolverton

^*Corresponding author for this work

Materials Science and Engineering

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

40 Scopus citations

Abstract

Although long-period stacking ordered (LPSO) structures have been known to improve mechanical strength in Mg alloys for over a decade, only recently have LPSO crystal structure models been proposed. Using density functional theory (DFT), we explore the thermodynamic stability of two such models with Mg-Y-Zn LPSO structures of 18R and 14H types. All LPSO structures are predicted to be metastable when compared to the 0 K ground state phase diagram, which we construct from DFT calculations of 13 Mg-Y-Zn intermetallic compounds.

Original language	English (US)
Pages (from-to)	798-801
Number of pages	4
Journal	Scripta Materialia
Volume	67
Issue number	10
DOIs	https://doi.org/10.1016/j.scriptamat.2012.07.013
State	Published - Nov 1 2012

Keywords

Density functional theory
LPSO
Magnesium alloys
Phase diagram
Phase stability

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics

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abstract = "Although long-period stacking ordered (LPSO) structures have been known to improve mechanical strength in Mg alloys for over a decade, only recently have LPSO crystal structure models been proposed. Using density functional theory (DFT), we explore the thermodynamic stability of two such models with Mg-Y-Zn LPSO structures of 18R and 14H types. All LPSO structures are predicted to be metastable when compared to the 0 K ground state phase diagram, which we construct from DFT calculations of 13 Mg-Y-Zn intermetallic compounds.",

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AU - Wolverton, Christopher M

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AB - Although long-period stacking ordered (LPSO) structures have been known to improve mechanical strength in Mg alloys for over a decade, only recently have LPSO crystal structure models been proposed. Using density functional theory (DFT), we explore the thermodynamic stability of two such models with Mg-Y-Zn LPSO structures of 18R and 14H types. All LPSO structures are predicted to be metastable when compared to the 0 K ground state phase diagram, which we construct from DFT calculations of 13 Mg-Y-Zn intermetallic compounds.

KW - Density functional theory

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KW - Magnesium alloys

KW - Phase diagram

KW - Phase stability

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