The multiscale model combining elastic theory with ab initio calculations for metal-ceramic interfaces

Ying Zhang; Yugui Yao

doi:10.1142/S0217984908017667

The multiscale model combining elastic theory with ab initio calculations for metal-ceramic interfaces

Ying Zhang, Yugui Yao^*

^*Corresponding author for this work

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

7 Citations (Scopus)

Abstract

The generalized two-dimensional Peierls-Nabarro (PN) model⁷ for studying interfaces is developed further, where an exact generalized stacking fault energy γ-surface obtained from ab initio calculations acts as an input function for the generalized PN model. Using the multiscale modeling techniques, which combines elastic theory with ab initio calculations, the structure and energy of the Al/MgO(100) interface are studied, and the effectiveness of this method is demonstrated.

Original language	English
Pages (from-to)	3135-3143
Number of pages	9
Journal	Modern Physics Letters B
Volume	22
Issue number	32
DOIs	https://doi.org/10.1142/S0217984908017667
Publication status	Published - 30 Dec 2008
Externally published	Yes

Keywords

Ab initio calculation
Interface
Misfit dislocation
Multiscale model

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10.1142/S0217984908017667

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abstract = "The generalized two-dimensional Peierls-Nabarro (PN) model7 for studying interfaces is developed further, where an exact generalized stacking fault energy γ-surface obtained from ab initio calculations acts as an input function for the generalized PN model. Using the multiscale modeling techniques, which combines elastic theory with ab initio calculations, the structure and energy of the Al/MgO(100) interface are studied, and the effectiveness of this method is demonstrated.",

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author = "Ying Zhang and Yugui Yao",

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AB - The generalized two-dimensional Peierls-Nabarro (PN) model7 for studying interfaces is developed further, where an exact generalized stacking fault energy γ-surface obtained from ab initio calculations acts as an input function for the generalized PN model. Using the multiscale modeling techniques, which combines elastic theory with ab initio calculations, the structure and energy of the Al/MgO(100) interface are studied, and the effectiveness of this method is demonstrated.

KW - Ab initio calculation

KW - Interface

KW - Misfit dislocation

KW - Multiscale model

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JO - Modern Physics Letters B

JF - Modern Physics Letters B

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ER -

The multiscale model combining elastic theory with ab initio calculations for metal-ceramic interfaces

Abstract

Keywords

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