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Ab Initio Calculations for SiC-Al Interfaces by Conjugate-Gradient Techniques

Published online by Cambridge University Press:  10 February 2011

Masanori Kohyama
Masanori Kohyama*
Affiliation:
Department of Material Physics, Osaka National Research Institute, AIST, 1-8-31, Midorigaoka, Ikeda, Osaka 563, Japan, kohyama@onri.go.jp
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Abstract

Conjugate-gradient (CG) techniques for ab initio calculations of large complex systems have been examined for SIC-Al interfaces. The CG method by Bylander, Kleinman and Lee is more efficient than the Teter-Payne-Allan (TPA) method, the modified TPA method and the block Davidson method, although the TPA method is efficient for SiC surfaces. From the relaxed configurations, we have found strong attractive interactions between C and Al atoms, which should play a favorable role for adhesion between SiC and Al.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 49
Copyright
Copyright © Materials Research Society 1996

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