Interfacial stability of θ′/Al in Al-Cu alloys

Kyoungdoc Kim; Bi Cheng Zhou; C. Wolverton

doi:10.1016/j.scriptamat.2018.09.018

Interfacial stability of θ′/Al in Al-Cu alloys

Kyoungdoc Kim, Bi Cheng Zhou, C. Wolverton^*

^*Corresponding author for this work

Materials Science and Engineering

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

27 Scopus citations

Abstract

Designing low-energy interface structures is crucial in growth and coarsening studies of Al₂Cu (θ′) precipitates. Given new experimental insights into the θ′/Al system, we use Density Functional Theory (DFT) calculations to investigate the energetics of the coherent (001)_θ′//(001)_Al and semi-coherent (010)_θ′//(010)_Al interfaces. We find that the recently proposed occupancy of interstitial Cu atoms at the coherent interface by Bourgeois et al. increases interfacial energy, and hence, is likely due to kinetic effects. For the semi-coherent interface, the semi-coherent interfacial energy does not significantly depend on interfacial configurations or misfit strains up to 10-unit cells of Al.

Original language	English (US)
Pages (from-to)	99-103
Number of pages	5
Journal	Scripta Materialia
Volume	159
DOIs	https://doi.org/10.1016/j.scriptamat.2018.09.018
State	Published - Jan 15 2019

Keywords

Al-Cu
Aluminum alloys
First-principles calculation
Interfacial energy
θ′ precipitate

ASJC Scopus subject areas

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

Access to Document

10.1016/j.scriptamat.2018.09.018

Cite this

@article{b377bf7abde946dbab78174ceafd78df,

title = "Interfacial stability of θ′/Al in Al-Cu alloys",

abstract = "Designing low-energy interface structures is crucial in growth and coarsening studies of Al2Cu (θ′) precipitates. Given new experimental insights into the θ′/Al system, we use Density Functional Theory (DFT) calculations to investigate the energetics of the coherent (001)θ′//(001)Al and semi-coherent (010)θ′//(010)Al interfaces. We find that the recently proposed occupancy of interstitial Cu atoms at the coherent interface by Bourgeois et al. increases interfacial energy, and hence, is likely due to kinetic effects. For the semi-coherent interface, the semi-coherent interfacial energy does not significantly depend on interfacial configurations or misfit strains up to 10-unit cells of Al.",

keywords = "Al-Cu, Aluminum alloys, First-principles calculation, Interfacial energy, θ′ precipitate",

author = "Kyoungdoc Kim and Zhou, {Bi Cheng} and C. Wolverton",

note = "Funding Information: K. K. acknowledges support from the US Department of Energy under award number DE-EE0006082. Portions of this work were supported by The Center for Hierarchical Materials Design (CHiMaD), Dept. of Commerce, NIST under award number 70NANB14H012. We gratefully acknowledge the computing resources from Quest high performance facility. Funding Information: K. K. acknowledges support from the US Department of Energy under award number DE-EE0006082 . Portions of this work were supported by The Center for Hierarchical Materials Design (CHiMaD), Dept. of Commerce, NIST under award number 70NANB14H012 . We gratefully acknowledge the computing resources from Quest high performance facility. Publisher Copyright: {\textcopyright} 2018 Elsevier Ltd",

year = "2019",

month = jan,

day = "15",

doi = "10.1016/j.scriptamat.2018.09.018",

language = "English (US)",

volume = "159",

pages = "99--103",

journal = "Scripta Materialia",

issn = "1359-6462",

publisher = "Elsevier Limited",

}

TY - JOUR

T1 - Interfacial stability of θ′/Al in Al-Cu alloys

AU - Kim, Kyoungdoc

AU - Zhou, Bi Cheng

AU - Wolverton, C.

N1 - Funding Information: K. K. acknowledges support from the US Department of Energy under award number DE-EE0006082. Portions of this work were supported by The Center for Hierarchical Materials Design (CHiMaD), Dept. of Commerce, NIST under award number 70NANB14H012. We gratefully acknowledge the computing resources from Quest high performance facility. Funding Information: K. K. acknowledges support from the US Department of Energy under award number DE-EE0006082 . Portions of this work were supported by The Center for Hierarchical Materials Design (CHiMaD), Dept. of Commerce, NIST under award number 70NANB14H012 . We gratefully acknowledge the computing resources from Quest high performance facility. Publisher Copyright: © 2018 Elsevier Ltd

PY - 2019/1/15

Y1 - 2019/1/15

N2 - Designing low-energy interface structures is crucial in growth and coarsening studies of Al2Cu (θ′) precipitates. Given new experimental insights into the θ′/Al system, we use Density Functional Theory (DFT) calculations to investigate the energetics of the coherent (001)θ′//(001)Al and semi-coherent (010)θ′//(010)Al interfaces. We find that the recently proposed occupancy of interstitial Cu atoms at the coherent interface by Bourgeois et al. increases interfacial energy, and hence, is likely due to kinetic effects. For the semi-coherent interface, the semi-coherent interfacial energy does not significantly depend on interfacial configurations or misfit strains up to 10-unit cells of Al.

AB - Designing low-energy interface structures is crucial in growth and coarsening studies of Al2Cu (θ′) precipitates. Given new experimental insights into the θ′/Al system, we use Density Functional Theory (DFT) calculations to investigate the energetics of the coherent (001)θ′//(001)Al and semi-coherent (010)θ′//(010)Al interfaces. We find that the recently proposed occupancy of interstitial Cu atoms at the coherent interface by Bourgeois et al. increases interfacial energy, and hence, is likely due to kinetic effects. For the semi-coherent interface, the semi-coherent interfacial energy does not significantly depend on interfacial configurations or misfit strains up to 10-unit cells of Al.

KW - Al-Cu

KW - Aluminum alloys

KW - First-principles calculation

KW - Interfacial energy

KW - θ′ precipitate

UR - http://www.scopus.com/inward/record.url?scp=85053448742&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85053448742&partnerID=8YFLogxK

U2 - 10.1016/j.scriptamat.2018.09.018

DO - 10.1016/j.scriptamat.2018.09.018

M3 - Article

AN - SCOPUS:85053448742

VL - 159

SP - 99

EP - 103

JO - Scripta Materialia

JF - Scripta Materialia

SN - 1359-6462

ER -

Interfacial stability of θ′/Al in Al-Cu alloys

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this