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

James E. Saal; C. Wolverton

doi:10.1016/j.scriptamat.2012.07.013

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

James E. Saal^*, C. 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 2012

Keywords

Density functional theory
LPSO
Magnesium alloys
Phase diagram
Phase stability

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys

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10.1016/j.scriptamat.2012.07.013

Cite this

@article{6348cce88c974c9d961afe810661dff1,

title = "Thermodynamic stability of Mg-Y-Zn long-period stacking ordered structures",

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.",

keywords = "Density functional theory, LPSO, Magnesium alloys, Phase diagram, Phase stability",

author = "Saal, {James E.} and C. Wolverton",

note = "Funding Information: This work is funded by the USAMP (US Automotive Materials Partnership) Project on ICME for Magnesium. This material is based upon work supported by the Department of Energy National Energy Technology Laboratory under Award Number Nos. DE-FC05–95OR22363 , DE-FC05–02OR22910 and DE-FC26–02OR22910 . Funding support was Salso provided by the Ford-Boeing-Northwestern Alliance. Calculations were performed on the Northwestern University high performance computing system, Quest. Many thanks to Don Shih and Bita Ghaffari for fruitful discussions.",

year = "2012",

month = nov,

doi = "10.1016/j.scriptamat.2012.07.013",

language = "English (US)",

volume = "67",

pages = "798--801",

journal = "Scripta Materialia",

issn = "1359-6462",

publisher = "Elsevier Limited",

number = "10",

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T1 - Thermodynamic stability of Mg-Y-Zn long-period stacking ordered structures

AU - Saal, James E.

AU - Wolverton, C.

N1 - Funding Information: This work is funded by the USAMP (US Automotive Materials Partnership) Project on ICME for Magnesium. This material is based upon work supported by the Department of Energy National Energy Technology Laboratory under Award Number Nos. DE-FC05–95OR22363 , DE-FC05–02OR22910 and DE-FC26–02OR22910 . Funding support was Salso provided by the Ford-Boeing-Northwestern Alliance. Calculations were performed on the Northwestern University high performance computing system, Quest. Many thanks to Don Shih and Bita Ghaffari for fruitful discussions.

PY - 2012/11

Y1 - 2012/11

N2 - 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.

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

KW - LPSO

KW - Magnesium alloys

KW - Phase diagram

KW - Phase stability

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DO - 10.1016/j.scriptamat.2012.07.013

M3 - Article

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VL - 67

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EP - 801

JO - Scripta Materialia

JF - Scripta Materialia

SN - 1359-6462

IS - 10

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

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