Stability and elastic properties of L12-(Al,Cu)3(Ti,Zr) phases: Ab initio calculations and experiments

G. Ghosh; S. Vaynman; M. Asta; M. E. Fine

doi:10.1016/j.intermet.2006.03.003

Stability and elastic properties of L1₂-(Al,Cu)₃(Ti,Zr) phases: Ab initio calculations and experiments

G. Ghosh^*, S. Vaynman, M. Asta, M. E. Fine

^*Corresponding author for this work

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

66 Scopus citations

Abstract

The total energies and equilibrium cohesive properties of L1₂, DO₂₂ and DO₂₃ structures along Al₃Ti-Al₃Zr and Al₃X-Cu₃X (X = Ti, Zr) sections are calculated from first principles employing electronic density-functional theory (DFT), ultrasoft pseudopotentials and the generalized gradient approximation. Calculated heats of formation are consistent with a narrow field of stability of the L1₂ structure at 12.5 at.% Cu for ternary (Al,Cu)_0.75Zr_0.25 and (Al,Cu)_0.75Ti_0.25 intermetallics at low temperatures. Experimentally, samples homogenized at 1000 °C establish a more extensive stability field for the L1₂ phase in quaternary alloys with Cu concentrations ranging from 6.7 to 12.6 at.% Cu. Two L1₂ phases were observed in as-cast alloys with near equal amounts of Ti and Zr, as well as alloys homogenized at 1000 °C. Good agreement is obtained between calculated and measured values of lattice parameters and elastic moduli. These results demonstrate high accuracy of ab initio calculations for phase stability, lattice parameters and elastic constants in multicomponent trialumide intermetallics.

Original language	English (US)
Pages (from-to)	44-54
Number of pages	11
Journal	Intermetallics
Volume	15
Issue number	1
DOIs	https://doi.org/10.1016/j.intermet.2006.03.003
State	Published - Jan 2007
Externally published	Yes

Keywords

A. Intermetallics, miscellaneous
B. Thermodynamic and thermochemical properties
E. Ab initio calculations

ASJC Scopus subject areas

Chemistry(all)
Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

Access to Document

10.1016/j.intermet.2006.03.003

Cite this

@article{f361befdf90642b8b9f29b5ce7b461d2,

title = "Stability and elastic properties of L12-(Al,Cu)3(Ti,Zr) phases: Ab initio calculations and experiments",

abstract = "The total energies and equilibrium cohesive properties of L12, DO22 and DO23 structures along Al3Ti-Al3Zr and Al3X-Cu3X (X = Ti, Zr) sections are calculated from first principles employing electronic density-functional theory (DFT), ultrasoft pseudopotentials and the generalized gradient approximation. Calculated heats of formation are consistent with a narrow field of stability of the L12 structure at 12.5 at.% Cu for ternary (Al,Cu)0.75Zr0.25 and (Al,Cu)0.75Ti0.25 intermetallics at low temperatures. Experimentally, samples homogenized at 1000 °C establish a more extensive stability field for the L12 phase in quaternary alloys with Cu concentrations ranging from 6.7 to 12.6 at.% Cu. Two L12 phases were observed in as-cast alloys with near equal amounts of Ti and Zr, as well as alloys homogenized at 1000 °C. Good agreement is obtained between calculated and measured values of lattice parameters and elastic moduli. These results demonstrate high accuracy of ab initio calculations for phase stability, lattice parameters and elastic constants in multicomponent trialumide intermetallics.",

keywords = "A. Intermetallics, miscellaneous, B. Thermodynamic and thermochemical properties, E. Ab initio calculations",

author = "G. Ghosh and S. Vaynman and M. Asta and Fine, {M. E.}",

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

year = "2007",

month = jan,

doi = "10.1016/j.intermet.2006.03.003",

language = "English (US)",

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journal = "Intermetallics",

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TY - JOUR

T1 - Stability and elastic properties of L12-(Al,Cu)3(Ti,Zr) phases

T2 - Ab initio calculations and experiments

AU - Ghosh, G.

AU - Vaynman, S.

AU - Asta, M.

AU - Fine, M. E.

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

PY - 2007/1

Y1 - 2007/1

N2 - The total energies and equilibrium cohesive properties of L12, DO22 and DO23 structures along Al3Ti-Al3Zr and Al3X-Cu3X (X = Ti, Zr) sections are calculated from first principles employing electronic density-functional theory (DFT), ultrasoft pseudopotentials and the generalized gradient approximation. Calculated heats of formation are consistent with a narrow field of stability of the L12 structure at 12.5 at.% Cu for ternary (Al,Cu)0.75Zr0.25 and (Al,Cu)0.75Ti0.25 intermetallics at low temperatures. Experimentally, samples homogenized at 1000 °C establish a more extensive stability field for the L12 phase in quaternary alloys with Cu concentrations ranging from 6.7 to 12.6 at.% Cu. Two L12 phases were observed in as-cast alloys with near equal amounts of Ti and Zr, as well as alloys homogenized at 1000 °C. Good agreement is obtained between calculated and measured values of lattice parameters and elastic moduli. These results demonstrate high accuracy of ab initio calculations for phase stability, lattice parameters and elastic constants in multicomponent trialumide intermetallics.

AB - The total energies and equilibrium cohesive properties of L12, DO22 and DO23 structures along Al3Ti-Al3Zr and Al3X-Cu3X (X = Ti, Zr) sections are calculated from first principles employing electronic density-functional theory (DFT), ultrasoft pseudopotentials and the generalized gradient approximation. Calculated heats of formation are consistent with a narrow field of stability of the L12 structure at 12.5 at.% Cu for ternary (Al,Cu)0.75Zr0.25 and (Al,Cu)0.75Ti0.25 intermetallics at low temperatures. Experimentally, samples homogenized at 1000 °C establish a more extensive stability field for the L12 phase in quaternary alloys with Cu concentrations ranging from 6.7 to 12.6 at.% Cu. Two L12 phases were observed in as-cast alloys with near equal amounts of Ti and Zr, as well as alloys homogenized at 1000 °C. Good agreement is obtained between calculated and measured values of lattice parameters and elastic moduli. These results demonstrate high accuracy of ab initio calculations for phase stability, lattice parameters and elastic constants in multicomponent trialumide intermetallics.

KW - A. Intermetallics, miscellaneous

KW - B. Thermodynamic and thermochemical properties

KW - E. Ab initio calculations

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