First-principles growth kinetics and morphological evolution of Cu nanoscale particles in Al

Jianwei Wang; C. Wolverton; Stefan Müller; Zi Kui Liu; Long Qing Chen

doi:10.1016/j.actamat.2005.02.035

First-principles growth kinetics and morphological evolution of Cu nanoscale particles in Al

Jianwei Wang, C. Wolverton, Stefan Müller, Zi Kui Liu, Long Qing Chen

Materials Science and Engineering

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

57 Scopus citations

Abstract

The morphological evolution of nanoscale precipitates in Al-Cu alloys is studied by integrating first-principles calculations, the mixed-space cluster expansion, and Monte Carlo simulations. Without a priori assumptions, we predict generic precipitate morphologies dominated by strain-induced long-range interactions: single atomic layers consisting of 100%Cu atoms along {1 0 0} planes of a face-centered-cubic lattice of Al atoms, consistent with experimental measurements. We analyze the precipitation kinetics using the Johnson-Mehl-Avrami phase transformation theory and obtain a transformation exponent close to 1.5.

Original language	English (US)
Pages (from-to)	2759-2764
Number of pages	6
Journal	Acta Materialia
Volume	53
Issue number	9
DOIs	https://doi.org/10.1016/j.actamat.2005.02.035
State	Published - May 2005

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Polymers and Plastics
Metals and Alloys

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10.1016/j.actamat.2005.02.035

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@article{89d2b9f7e5504a3396df7845f507172f,

title = "First-principles growth kinetics and morphological evolution of Cu nanoscale particles in Al",

abstract = "The morphological evolution of nanoscale precipitates in Al-Cu alloys is studied by integrating first-principles calculations, the mixed-space cluster expansion, and Monte Carlo simulations. Without a priori assumptions, we predict generic precipitate morphologies dominated by strain-induced long-range interactions: single atomic layers consisting of 100\%Cu atoms along \{1 0 0\} planes of a face-centered-cubic lattice of Al atoms, consistent with experimental measurements. We analyze the precipitation kinetics using the Johnson-Mehl-Avrami phase transformation theory and obtain a transformation exponent close to 1.5.",

author = "Jianwei Wang and C. Wolverton and Stefan M{\"u}ller and Liu, \{Zi Kui\} and Chen, \{Long Qing\}",

note = "Funding Information: This work is supported by the National Science Foundation under DMR-0205232 (Liu, Chen, Wolverton) and DMR-0122638 (Chen). The authors are grateful to Professor Konno who kindly provided us with the experimental micrograph and allowed its use in this paper.",

year = "2005",

month = may,

doi = "10.1016/j.actamat.2005.02.035",

language = "English (US)",

volume = "53",

pages = "2759--2764",

journal = "Acta Materialia",

issn = "1359-6454",

publisher = "Acta Materialia Inc",

number = "9",

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TY - JOUR

T1 - First-principles growth kinetics and morphological evolution of Cu nanoscale particles in Al

AU - Wang, Jianwei

AU - Wolverton, C.

AU - Müller, Stefan

AU - Liu, Zi Kui

AU - Chen, Long Qing

N1 - Funding Information: This work is supported by the National Science Foundation under DMR-0205232 (Liu, Chen, Wolverton) and DMR-0122638 (Chen). The authors are grateful to Professor Konno who kindly provided us with the experimental micrograph and allowed its use in this paper.

PY - 2005/5

Y1 - 2005/5

N2 - The morphological evolution of nanoscale precipitates in Al-Cu alloys is studied by integrating first-principles calculations, the mixed-space cluster expansion, and Monte Carlo simulations. Without a priori assumptions, we predict generic precipitate morphologies dominated by strain-induced long-range interactions: single atomic layers consisting of 100%Cu atoms along {1 0 0} planes of a face-centered-cubic lattice of Al atoms, consistent with experimental measurements. We analyze the precipitation kinetics using the Johnson-Mehl-Avrami phase transformation theory and obtain a transformation exponent close to 1.5.

AB - The morphological evolution of nanoscale precipitates in Al-Cu alloys is studied by integrating first-principles calculations, the mixed-space cluster expansion, and Monte Carlo simulations. Without a priori assumptions, we predict generic precipitate morphologies dominated by strain-induced long-range interactions: single atomic layers consisting of 100%Cu atoms along {1 0 0} planes of a face-centered-cubic lattice of Al atoms, consistent with experimental measurements. We analyze the precipitation kinetics using the Johnson-Mehl-Avrami phase transformation theory and obtain a transformation exponent close to 1.5.

UR - https://www.scopus.com/pages/publications/17644369987

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U2 - 10.1016/j.actamat.2005.02.035

DO - 10.1016/j.actamat.2005.02.035

M3 - Article

AN - SCOPUS:17644369987

SN - 1359-6454

VL - 53

SP - 2759

EP - 2764

JO - Acta Materialia

JF - Acta Materialia

IS - 9

ER -

First-principles growth kinetics and morphological evolution of Cu nanoscale particles in Al

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