First-principles calculations and phenomenological modeling of lattice misfit in Ni-base superalloys

Tao Wang; Long Qing Chen; Zi Kui Liu

doi:10.1016/j.msea.2006.05.152

First-principles calculations and phenomenological modeling of lattice misfit in Ni-base superalloys

Materials Science and Engineering

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

37 Scopus citations

Abstract

An integrated computational approach is proposed for evaluating the lattice misfit between γ and γ′ in Ni-base superalloys by combining first-principles calculations, existing experimental data and phenomenological modeling. In particular, the lattice misfits in Ni-Al and Ni-Al-Mo alloys were studied. This approach is validated by comparing the calculated lattice misfit with available experimental measurements as well as by comparing the predicted γ′ precipitate morphologies from phase-field simulations with experimental observations.

Original language	English (US)
Pages (from-to)	196-200
Number of pages	5
Journal	Materials Science and Engineering: A
Volume	431
Issue number	1-2
DOIs	https://doi.org/10.1016/j.msea.2006.05.152
State	Published - Sep 15 2006

All Science Journal Classification (ASJC) codes

General Materials Science
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

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10.1016/j.msea.2006.05.152

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title = "First-principles calculations and phenomenological modeling of lattice misfit in Ni-base superalloys",

abstract = "An integrated computational approach is proposed for evaluating the lattice misfit between γ and γ′ in Ni-base superalloys by combining first-principles calculations, existing experimental data and phenomenological modeling. In particular, the lattice misfits in Ni-Al and Ni-Al-Mo alloys were studied. This approach is validated by comparing the calculated lattice misfit with available experimental measurements as well as by comparing the predicted γ′ precipitate morphologies from phase-field simulations with experimental observations.",

author = "Tao Wang and Chen, \{Long Qing\} and Liu, \{Zi Kui\}",

note = "Funding Information: This work is funded by the National Science Foundation (NSF) through grant DMR-0205232. First-principles calculations were carried out on the LION clusters at the Pennsylvania State University supported in part by the NSF grants (DMR-9983532, DMR-0122638, and DMR-0205232) and in part by the Materials Simulation Center and the Graduate Education and Research Services at the Pennsylvania State University. The authors also want to thank Dr. Michael G. Fahrmann for providing the original TEM micrographs. ",

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doi = "10.1016/j.msea.2006.05.152",

language = "English (US)",

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journal = "Materials Science and Engineering: A",

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AU - Wang, Tao

AU - Chen, Long Qing

AU - Liu, Zi Kui

N1 - Funding Information: This work is funded by the National Science Foundation (NSF) through grant DMR-0205232. First-principles calculations were carried out on the LION clusters at the Pennsylvania State University supported in part by the NSF grants (DMR-9983532, DMR-0122638, and DMR-0205232) and in part by the Materials Simulation Center and the Graduate Education and Research Services at the Pennsylvania State University. The authors also want to thank Dr. Michael G. Fahrmann for providing the original TEM micrographs.

PY - 2006/9/15

Y1 - 2006/9/15

N2 - An integrated computational approach is proposed for evaluating the lattice misfit between γ and γ′ in Ni-base superalloys by combining first-principles calculations, existing experimental data and phenomenological modeling. In particular, the lattice misfits in Ni-Al and Ni-Al-Mo alloys were studied. This approach is validated by comparing the calculated lattice misfit with available experimental measurements as well as by comparing the predicted γ′ precipitate morphologies from phase-field simulations with experimental observations.

AB - An integrated computational approach is proposed for evaluating the lattice misfit between γ and γ′ in Ni-base superalloys by combining first-principles calculations, existing experimental data and phenomenological modeling. In particular, the lattice misfits in Ni-Al and Ni-Al-Mo alloys were studied. This approach is validated by comparing the calculated lattice misfit with available experimental measurements as well as by comparing the predicted γ′ precipitate morphologies from phase-field simulations with experimental observations.

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M3 - Article

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JO - Materials Science and Engineering: A

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IS - 1-2

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First-principles calculations and phenomenological modeling of lattice misfit in Ni-base superalloys

Abstract

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