THE MULTISCALE MODEL COMBINING ELASTIC THEORY WITH AB INITIO CALCULATIONS FOR METAL–CERAMIC INTERFACES-Reference-Cited by-同舟云学术

THE MULTISCALE MODEL COMBINING ELASTIC THEORY WITH AB INITIO CALCULATIONS FOR METAL–CERAMIC INTERFACES

Published:2008-12-30 Issue:32 Volume:22 Page:3135-3143
ISSN:0217-9849
Container-title:Modern Physics Letters B
language:en
Short-container-title:Mod. Phys. Lett. B

Author:

ZHANG YING¹,YAO YUGUI²

Affiliation:

1. Department of Physics, Beijing Normal University, Beijing 100875, China

2. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080, China

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.

Publisher

World Scientific Pub Co Pte Lt

Subject

Condensed Matter Physics,Statistical and Nonlinear Physics

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0217984908017667

Reference14 articles.

1. Ab-initio study of interfacial strength and misfit dislocations in eutectic composites: NiAl/Mo

2. Interface Energy of Semicoherent Metal-Ceramic Interfaces

3. The two-dimensional Peierls-Nabarro model for interfacial misfit dislocation networks of cubic lattice

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