First-principles phase stability calculations of pseudobinary alloys of (Al,Zn) 3Ti with L1 2, D0 22, and D0 23 structures

Gautam Ghosh; Axel Van De Walle; Mark Asta

doi:10.1007/s11669-006-9007-4

First-principles phase stability calculations of pseudobinary alloys of (Al,Zn) ₃Ti with L1 ₂, D0 ₂₂, and D0 ₂₃ structures

Gautam Ghosh^*, Axel Van De Walle, Mark Asta

^*Corresponding author for this work

Materials Science and Engineering

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

25 Scopus citations

Abstract

The thermodynamic and mechanical stability of intermetallic phases in the Al ₃Ti-Zn ₃Ti pseudobinary alloy system is investigated from first-principles total energy calculations through electronic density-functional theory within the generalized gradient approximation. Both supercell calculations and sublattice-cluster-expansion methods are used to demonstrate that the addition of Zn to the Al sublattice of Al ₃Ti stabilizes the cubic L1 ₂ structure relative to the tetragonal D0 ₂₂ and D0 ₂₃ structures. This trend can be understood in terms of a simple rigid-band picture in which the addition of Zn modifies the effective number of valence electrons that populate bonding and anti-bonding states. The calculated zero-temperature elastic constants show that the binary end members are mechanically stable in all three ordered phases. These results point to a promising way to cost effectively achieve the stabilization of L1 ₂ precipitates in order to favor the formation of a microstructure associated with desirable mechanical properties.

Original language	English (US)
Pages (from-to)	9-22
Number of pages	14
Journal	Journal of Phase Equilibria and Diffusion
Volume	28
Issue number	1
DOIs	https://doi.org/10.1007/s11669-006-9007-4
State	Published - Feb 2007

Funding

This research was supported by the US Department of Energy, Office of Basic Energy Sciences, under Contract Nos. DE-FG02-02ER45997 (GG) and DOE-FG02-01ER45910 (AvdW and MA). Supercomputing resources were provided by the National Partnership on Advanced Computational Infrastructure (NPACI) at the University of Michigan at Ann Arbor and at the University of Illinois at Urbana-Champaign.

Keywords

Cluster expansion
Computational studies
Crystal structure
Elastic properties
Electronic structure
First principles
Intermetallics

ASJC Scopus subject areas

Condensed Matter Physics
Metals and Alloys
Materials Chemistry

Access to Document

10.1007/s11669-006-9007-4

Cite this

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title = "First-principles phase stability calculations of pseudobinary alloys of (Al,Zn) 3Ti with L1 2, D0 22, and D0 23 structures",

abstract = "The thermodynamic and mechanical stability of intermetallic phases in the Al 3Ti-Zn 3Ti pseudobinary alloy system is investigated from first-principles total energy calculations through electronic density-functional theory within the generalized gradient approximation. Both supercell calculations and sublattice-cluster-expansion methods are used to demonstrate that the addition of Zn to the Al sublattice of Al 3Ti stabilizes the cubic L1 2 structure relative to the tetragonal D0 22 and D0 23 structures. This trend can be understood in terms of a simple rigid-band picture in which the addition of Zn modifies the effective number of valence electrons that populate bonding and anti-bonding states. The calculated zero-temperature elastic constants show that the binary end members are mechanically stable in all three ordered phases. These results point to a promising way to cost effectively achieve the stabilization of L1 2 precipitates in order to favor the formation of a microstructure associated with desirable mechanical properties.",

keywords = "Cluster expansion, Computational studies, Crystal structure, Elastic properties, Electronic structure, First principles, Intermetallics",

author = "Gautam Ghosh and {Van De Walle}, Axel and Mark Asta",

note = "Funding Information: This research was supported by the US Department of Energy, Office of Basic Energy Sciences, under Contract Nos. DE-FG02-02ER45997 (GG) and DOE-FG02-01ER45910 (AvdW and MA). Supercomputing resources were provided by the National Partnership on Advanced Computational Infrastructure (NPACI) at the University of Michigan at Ann Arbor and at the University of Illinois at Urbana-Champaign.",

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AU - Van De Walle, Axel

AU - Asta, Mark

N1 - Funding Information: This research was supported by the US Department of Energy, Office of Basic Energy Sciences, under Contract Nos. DE-FG02-02ER45997 (GG) and DOE-FG02-01ER45910 (AvdW and MA). Supercomputing resources were provided by the National Partnership on Advanced Computational Infrastructure (NPACI) at the University of Michigan at Ann Arbor and at the University of Illinois at Urbana-Champaign.

PY - 2007/2

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N2 - The thermodynamic and mechanical stability of intermetallic phases in the Al 3Ti-Zn 3Ti pseudobinary alloy system is investigated from first-principles total energy calculations through electronic density-functional theory within the generalized gradient approximation. Both supercell calculations and sublattice-cluster-expansion methods are used to demonstrate that the addition of Zn to the Al sublattice of Al 3Ti stabilizes the cubic L1 2 structure relative to the tetragonal D0 22 and D0 23 structures. This trend can be understood in terms of a simple rigid-band picture in which the addition of Zn modifies the effective number of valence electrons that populate bonding and anti-bonding states. The calculated zero-temperature elastic constants show that the binary end members are mechanically stable in all three ordered phases. These results point to a promising way to cost effectively achieve the stabilization of L1 2 precipitates in order to favor the formation of a microstructure associated with desirable mechanical properties.

AB - The thermodynamic and mechanical stability of intermetallic phases in the Al 3Ti-Zn 3Ti pseudobinary alloy system is investigated from first-principles total energy calculations through electronic density-functional theory within the generalized gradient approximation. Both supercell calculations and sublattice-cluster-expansion methods are used to demonstrate that the addition of Zn to the Al sublattice of Al 3Ti stabilizes the cubic L1 2 structure relative to the tetragonal D0 22 and D0 23 structures. This trend can be understood in terms of a simple rigid-band picture in which the addition of Zn modifies the effective number of valence electrons that populate bonding and anti-bonding states. The calculated zero-temperature elastic constants show that the binary end members are mechanically stable in all three ordered phases. These results point to a promising way to cost effectively achieve the stabilization of L1 2 precipitates in order to favor the formation of a microstructure associated with desirable mechanical properties.

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KW - First principles

KW - Intermetallics

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